Chemical Engineering › Catalysis

Catalysis and Oxidation Reactions

Works Count: 82995

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Description

This cluster of papers focuses on the catalytic dehydrogenation of light alkanes, particularly ethane and propane, using metal and metal oxide catalysts. It explores oxidative dehydrogenation reactions, the role of vanadium oxide catalysts, nanocarbon catalysis, and methane conversion to fuels and chemicals.

Keywords

Catalysis; Dehydrogenation; Oxidative; Metal Oxides; Ethane; Propane; Vanadium Oxide; Nanocarbons; Methane Conversion; Heterogeneous Catalysis

Comprehensive asymmetric catalysis

1999-01-01

Eric N. Jacobsen , Andreas Pfaltz , 尚山本

Better Ceramics Through Chemistry

1988-01-01

Donald R. Ulrich

Chemical Waves and Patterns

1995-01-01

Raymond Kapral , Kenneth Showalter

Modern Trends in the Theory of Condensed Matter

1980-01-01

Andrzej Pękalski , J. Przystawa

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Vertex Operator Algebras and the Monster

1988-01-01

Igor Frenkel , James Lepowsky , Arne Meurman

Green processing using ionic liquids and CO2

1999-05-01

Lynnette A. Blanchard , Dan Hâncu , Eric J. Beckman +1 more

Oxidative dimerization of methane over a lithium-promoted magnesium oxide catalyst

1985-09-01

Tomoyasu Ito , Jixiang Wang , Chiu Hsun Lin +1 more

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTOxidative dimerization of methane over a lithium-promoted magnesium oxide catalystTomoyasu Ito, Jixiang Wang, Chiu Hsun Lin, and Jack H. LunsfordCite this: J. Am. Chem. Soc. 1985, 107, … ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTOxidative dimerization of methane over a lithium-promoted magnesium oxide catalystTomoyasu Ito, Jixiang Wang, Chiu Hsun Lin, and Jack H. LunsfordCite this: J. Am. Chem. Soc. 1985, 107, 18, 5062–5068Publication Date (Print):September 1, 1985Publication History Published online1 May 2002Published inissue 1 September 1985https://pubs.acs.org/doi/10.1021/ja00304a008https://doi.org/10.1021/ja00304a008research-articleACS PublicationsRequest reuse permissionsArticle Views2139Altmetric-Citations705LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts

Determination of the V2p XPS binding energies for different vanadium oxidation states (V5+ to V0+)

2004-04-01

Geert Silversmit , Diederik Depla , Hilde Poelman +2 more

Chemical Structures and Performance of Perovskite Oxides

2001-05-31

M.A. Peña , J.L.G. Fierro

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTChemical Structures and Performance of Perovskite OxidesM. A. Peña and J. L. G. FierroView Author Information Instituto de Catalisis y Petroleoquimica, CSIC, Cantoblanco, 28049 Madrid, Spain Cite … ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTChemical Structures and Performance of Perovskite OxidesM. A. Peña and J. L. G. FierroView Author Information Instituto de Catalisis y Petroleoquimica, CSIC, Cantoblanco, 28049 Madrid, Spain Cite this: Chem. Rev. 2001, 101, 7, 1981–2018Publication Date (Web):May 31, 2001Publication History Received28 September 2000Published online31 May 2001Published inissue 1 July 2001https://pubs.acs.org/doi/10.1021/cr980129fhttps://doi.org/10.1021/cr980129fresearch-articleACS PublicationsCopyright © 2001 American Chemical SocietyRequest reuse permissionsArticle Views32611Altmetric-Citations2264LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose SUBJECTS:Ions,Oxides,Oxygen,Perovskites,Redox reactions Get e-Alerts

Catalytic conversion of methane to more useful chemicals and fuels: a challenge for the 21st century

2000-12-01

Jack H. Lunsford

Nanostructured Oxides in Chemistry: Characterization and Properties

2004-08-19

Marcos Fernández‐García , A. Martı́nez-Arias , Jonathan C. Hanson +1 more

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTNanostructured Oxides in Chemistry: Characterization and PropertiesM. Fernández-García, A. Martínez-Arias, J. C. Hanson, and J. A. RodriguezView Author Information Instituto de Catálisis y Petroleoquímica, CSIC, C/ Marie … ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTNanostructured Oxides in Chemistry: Characterization and PropertiesM. Fernández-García, A. Martínez-Arias, J. C. Hanson, and J. A. RodriguezView Author Information Instituto de Catálisis y Petroleoquímica, CSIC, C/ Marie Curie s/n, Campus Cantoblanco, 28049-Madrid, Spain, and Brookhaven National Laboratory, Chemistry Department, Building 555, Upton, New York 11973 Cite this: Chem. Rev. 2004, 104, 9, 4063–4104Publication Date (Web):August 19, 2004Publication History Received22 December 2003Published online19 August 2004Published inissue 1 September 2004https://pubs.acs.org/doi/10.1021/cr030032fhttps://doi.org/10.1021/cr030032fresearch-articleACS PublicationsCopyright © 2004 American Chemical SocietyRequest reuse permissionsArticle Views10550Altmetric-Citations866LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose SUBJECTS:Electrical conductivity,Metal oxide nanoparticles,Nanoparticles,Oxides,Particle size Get e-Alerts

Catalysis, science and technology

1983-06-01

V. Ponec

Complete oxidation of methane at low temperature over noble metal based catalysts: a review

2002-09-09

P. Gélin , Michel Primet

Catalytic Dehydrogenation of Light Alkanes on Metals and Metal Oxides

2014-08-27

Jesper J. H. B. Sättler , Javier Ruiz-Martı́nez , Eduardo Santillan‐Jimenez +1 more

ADVERTISEMENT RETURN TO ISSUEPREVReviewNEXTCatalytic Dehydrogenation of Light Alkanes on Metals and Metal OxidesJesper J. H. B. Sattler, Javier Ruiz-Martinez, Eduardo Santillan-Jimenez, and Bert M. Weckhuysen*View Author Information Inorganic Chemistry and … ADVERTISEMENT RETURN TO ISSUEPREVReviewNEXTCatalytic Dehydrogenation of Light Alkanes on Metals and Metal OxidesJesper J. H. B. Sattler, Javier Ruiz-Martinez, Eduardo Santillan-Jimenez, and Bert M. Weckhuysen*View Author Information Inorganic Chemistry and Catalysis, Debye Institute of Nanomaterials, Utrecht University, Universiteitsweg 99, 3584 CG Utrecht, The Netherlands*E-mail: [email protected]Cite this: Chem. Rev. 2014, 114, 20, 10613–10653Publication Date (Web):August 27, 2014Publication History Received4 May 2014Published online27 August 2014Published inissue 22 October 2014https://pubs.acs.org/doi/10.1021/cr5002436https://doi.org/10.1021/cr5002436review-articleACS PublicationsCopyright © 2014 American Chemical SocietyRequest reuse permissionsArticle Views42788Altmetric-Citations1483LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose SUBJECTS:Catalysts,Hydrocarbons,Organic reactions,Oxides,Platinum Get e-Alerts

Zerstreuung von Röntgenstrahlen

1915-01-01

P. Debye

Die neuere Entwicklung unserer Ansichten uber den in eren Aufbau der Atome hat uns gezwungen, Elektronenbewegungen als moglich anzuerkennen, die trote sehr groBer Beschleunigungen keine Energie ausstrahlen Die neuere Entwicklung unserer Ansichten uber den in eren Aufbau der Atome hat uns gezwungen, Elektronenbewegungen als moglich anzuerkennen, die trote sehr groBer Beschleunigungen keine Energie ausstrahlen

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Industrial application of solid acid–base catalysts

1999-05-17

Kozo Tanabe , Wolfgang F. Hölderich

Synthesis of ethylene via oxidative coupling of methane I. Determination of active catalysts

1982-01-01

G. Keller

The Electronic Structure of the Vanadyl Ion

1962-02-01

C. J. Ballhausen , Harry B. Gray

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTThe Electronic Structure of the Vanadyl IonC. J. Ballhausen and Harry B. GrayCite this: Inorg. Chem. 1962, 1, 1, 111–122Publication Date (Print):February 1, 1962Publication History Published online1 … ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTThe Electronic Structure of the Vanadyl IonC. J. Ballhausen and Harry B. GrayCite this: Inorg. Chem. 1962, 1, 1, 111–122Publication Date (Print):February 1, 1962Publication History Published online1 May 2002Published inissue 1 February 1962https://pubs.acs.org/doi/10.1021/ic50001a022https://doi.org/10.1021/ic50001a022research-articleACS PublicationsRequest reuse permissionsArticle Views8425Altmetric-Citations1330LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts

Oxidative dehydrogenation of ethane and propane: How far from commercial implementation?

2007-07-03

F. Cavani , Nicola Ballarini , Antonio Cericola

A convenient synthesis of acetylenes: catalytic substitutions of acetylenic hydrogen with bromoalkenes, iodoarenes and bromopyridines

1975-01-01

Kenkichi Sonogashira , Yasuo Tohda , Nobue Hagihara

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

2011-10-28

Koichi Momma , Fujio Izumi

VESTA is a three-dimensional visualization system for crystallographic studies and electronic state calculations. It has been upgraded to the latest version, VESTA 3, which implements many new features. VESTA is a three-dimensional visualization system for crystallographic studies and electronic state calculations. It has been upgraded to the latest version, VESTA 3, which implements many new features.

Macmolplt: a graphical user interface for GAMESS

1998-06-01

Brett Bode , Mark S. Gordon

Surface area and pore texture of catalysts

1998-05-01

G. Leofanti , M. Padovan , G. Tozzola +1 more

Chemistry, spectroscopy and the role of supported vanadium oxides in heterogeneous catalysis

2003-02-01

Bert M. Weckhuysen , Daphne E. Keller

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Platinum Catalysts for the High-Yield Oxidation of Methane to a Methanol Derivative

1998-04-24

Roy A. Periana , Douglas J. Taube , Scott Gamble +3 more

Platinum catalysts are reported for the direct, low-temperature, oxidative conversion of methane to a methanol derivative at greater than 70 percent one-pass yield based on methane. The catalysts are platinum … Platinum catalysts are reported for the direct, low-temperature, oxidative conversion of methane to a methanol derivative at greater than 70 percent one-pass yield based on methane. The catalysts are platinum complexes derived from the bidiazine ligand family that are stable, active, and selective for the oxidation of a carbon-hydrogen bond of methane to produce methyl esters. Mechanistic studies show that platinum(II) is the most active oxidation state of platinum for reaction with methane, and are consistent with reaction proceeding through carbon-hydrogen bond activation of methane to generate a platinum-methyl intermediate that is oxidized to generate the methyl ester product.

Density functional theory for transition metals and transition metal chemistry

2009-01-01

Christopher J. Cramer , Donald G. Truhlar

We introduce density functional theory and review recent progress in its application to transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and range-separated functionals, band theory, software, … We introduce density functional theory and review recent progress in its application to transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and range-separated functionals, band theory, software, validation tests, and applications to spin states, magnetic exchange coupling, spectra, structure, reactivity, and catalysis, including molecules, clusters, nanoparticles, surfaces, and solids.

Evaluated Kinetic Data for Combustion Modeling. Supplement I

1994-11-01

D. L. Baulch , Carlos J. Cobos , R. A. Cox +7 more

This compilation updates and expands a previous evaluation of kinetic data on elementary, homogeneous, gas phase reactions of neutral species involved in combustion systems [J. Phys. Chem. Ref. Data 21, … This compilation updates and expands a previous evaluation of kinetic data on elementary, homogeneous, gas phase reactions of neutral species involved in combustion systems [J. Phys. Chem. Ref. Data 21, 411 (1992)]. The work has been carried out under the auspices of the European Community Energy Research and Development Program. Data sheets are presented for some 78 reactions and two tables in which preferred rate parameters are presented for reactions of ethyl, i-propyl, t-butyl, and allyl radicals are given. Each data sheet sets our relevant thermodynamic data, experimental kinetic data, references, and recommended rate parameters with their error limits. A table summarizing the recommended rate data is also given. The new reactions fall into two categories: first, to expand the previous compilation relating largely to the combustion in air of methane, ethane and aromatic compounds; and second, provide data for some of the key radicals involved in the combustion of higher alkanes.

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Hydrocarbon Bond Dissociation Energies

1982-10-01

D.F. McMillen , David M. Golden

The best available values for homolytic bond dissociation energies (BDEs) of various classes of neutral compounds are considered in this review. (BDEs in ionic species is a legitimate subject that … The best available values for homolytic bond dissociation energies (BDEs) of various classes of neutral compounds are considered in this review. (BDEs in ionic species is a legitimate subject that is touched on briefly and could easily be included in a longer review. The same can be said for heterolytic BDEs, which are not reviewed as such, although some of the ionic thermochemical data discussed yield values for these processes.) The major emphasis is on hydrocarbons and their nitrogen, oxygen, sulfur, halogen, and silicon-containing derivations, but limited data for inorganic molecules are included. The focus is particularly on prototypical radicals whose heats of formation, formerly thought to be well in hand, have recently been called into serious question. The intent is to include all the major types of sigma bonds, if not all specific cases where known or estimatable heats of formation allow bond dissociation energies to be generated. This review attempts to acknowledge all the standard techniques for measuring BDEs in polyatomic molecules and to offer critical analysis of selected portions of the literature. This leaves values that the authors recommend as the most likely to be correct at the time of this writing. 246 references, 9 tables.

Dynamic Combinatorial Chemistry and Virtual Combinatorial Libraries

1999-09-03

Jean‐Maríe Lehn

The reversible connection between sets of basic components allows the generation of a large collection of compounds constituted by all possible combinations that are potentially available. It makes virtual combinatorial … The reversible connection between sets of basic components allows the generation of a large collection of compounds constituted by all possible combinations that are potentially available. It makes virtual combinatorial libraries of substances accessible through a dynamic approach to combinatorial chemistry. The thermodynamically-driven evolution of the system leads to the actual expression of the constituent(s) that present(s) the best binding to/molecular recognition with the target site (see diagram). The general concept of this methodology has wide applications in a variety of areas of science and technology.

AtomEye: an efficient atomistic configuration viewer

2003-01-30

Ju Li

AtomEye is free atomistic visualization software for all major UNIX platforms. It is based on a newly developed graphics core library of higher quality than the X-window standard, with area-weighted … AtomEye is free atomistic visualization software for all major UNIX platforms. It is based on a newly developed graphics core library of higher quality than the X-window standard, with area-weighted anti-aliasing. An order-N neighbourlist algorithm is used to compute the bond connectivity. The functionalities of AtomEye include: parallel and perspective projections with full three-dimensional navigation; customizable bond and coordination number calculation; colour-encoding of arbitrary user-defined quantities; local atomic strain invariant; coloured atom tiling and tracing; up to 16 cutting planes; periodic boundary condition translations; high-quality JPEG, PNG and EPS screenshots; and animation scripting. The program is efficient compared to OpenGL hardware acceleration by employing special algorithms to treat spheres (atoms) and cylinders (bonds), in which they are rendered as primitive objects rather than as composites of polygons. AtomEye can handle more than one million atoms on a PC with 1 GB memory. It is a robust, low-cost tool for surveying nanostructures and following their evolutions.

Universality in Heterogeneous Catalysis

2002-07-01

Jens K. Nørskov , Thomas Bligaard , Á. Logadóttir +7 more

Structure of metallic catalysts

1978-03-01

M. Boudart

The mathematical theory of diffusion and reaction in permeable catalysts

1976-01-01

Gerald Rosen

The Palladium Hydrogen System

1968-04-01

Ε. Cremer

Fundamentals of Industrial Catalytic Processes

2005-10-17

Calvin H. Bartholomew , Robert J. Farrauto

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Chemical Reaction Engineering

2016-10-21

Olaf Hinrichsen , Elias Klemm

Dear Reader, It was a great pleasure to host the European Symposium on Chemical Reaction Engineering (ESCRE 2015) in Fürstenfeldbruck from the 27th to the 30th of October 2015. The … Dear Reader, It was a great pleasure to host the European Symposium on Chemical Reaction Engineering (ESCRE 2015) in Fürstenfeldbruck from the 27th to the 30th of October 2015. The conference was held under the auspices of the European Federation of Chemical Engineering (EFCE) and the Working Party on Chemical Reaction Engineering of EFCE. Almost six decades ago, in 1957, the first European Symposium on Chemical Reaction Engineering (ESCRE) was held in Amsterdam. After four symposia, the conference series turned into the International Symposium on Chemical Reaction Engineering (ISCRE), held biannually from the early 70s on, alternating between Europe and America. Since 2002, ISCRE conferences are also held in Asia, last time in Bangkok in 2014. So, every six years, Europe will be hosting an ISCRE event; the next one in 2018 will take place in Florence. As venue the Fürstenfeld Abbey (in German: Kloster Fürstenfeld), which is a former Cistercian Monastery in Fürstenfeldbruck, 25 kilometers north-west of Munich, was chosen. The history of the monastery goes back to 1258 when it was officially founded. In 1263, it was moved to the present site near the town of Bruck (the former name of Fürstenfeldbruck). The abbey was one of the household monasteries of the Wittelsbachs. Particularly, the Abbey Church of the Assumption of the Virgin Mary is said to be a masterpiece of the late Baroque in southern Germany. As umbrella for the conference the title “Chemical Reaction Engineering – Providing Tomorrow´s Solutions” was chosen. The unique venue served as home for more than 360 attendants from academia and industry all over the world for four days. We listened to inspiring and fascinating talks and learnt about new developments in various fields ranging from fundamental aspects to industrial applications. We gathered together at the posters and discussed research in detail. Traditionally, catalysis and reactor engineering play a dominant role, however, the field of polymer reaction engineering attracted a large number of contributions. A special focus was set also on energy-related topics such as the utilization of carbon dioxide and biomass conversion as well as photo- and electrochemical reaction engineering. This special issue contains a variety of papers based on prominent talks presented at ESCRE 2015. On behalf of the EFCE Working Party on Chemical Reaction Engineering and the organizing committee of ESCRE 2015, we would like to thank DECHEMA for the organization, the sponsors and exhibitors for their generous support, and all scientists, in particular the young ones and those coming from far away, for attending the symposium and spending their time with us. Last but not least, everybody should also remember Bavaria – the taste and feeling of its culture and tradition, in particular, when you attended the Bavarian Evening. Prof. Dr.-Ing. Kai-Olaf Hinrichsen Chairman of ESCRE 2015 Prof. Dr.-Ing. Elias Klemm Co-Chairman of ESCRE 2015

Direct Conversion of Methane to Value-Added Chemicals over Heterogeneous Catalysts: Challenges and Prospects

2017-05-05

Pierre Schwach , Xiulian Pan , Xinhe Bao

The quest for an efficient process to convert methane efficiently to fuels and high value-added chemicals such as olefins and aromatics is motivated by their increasing demands and recently discovered … The quest for an efficient process to convert methane efficiently to fuels and high value-added chemicals such as olefins and aromatics is motivated by their increasing demands and recently discovered large reserves and resources of methane. Direct conversion to these chemicals can be realized either oxidatively via oxidative coupling of methane (OCM) or nonoxidatively via methane dehydroaromatization (MDA), which have been under intensive investigation for decades. While industrial applications are still limited by their low yield (selectivity) and stability issues, innovations in new catalysts and concepts are needed. The newly emerging strategy using iron single sites to catalyze methane conversion to olefins, aromatics, and hydrogen (MTOAH) attracted much attention when it was reported. Because the challenge lies in controlled dehydrogenation of the highly stable CH4 and selective C–C coupling, we focus mainly on the fundamentals of C–H activation and analyze the reaction pathways toward selective routes of OCM, MDA, and MTOAH. With this, we intend to provide some insights into their reaction mechanisms and implications for future development of highly selective catalysts for direct conversion of methane to high value-added chemicals.

<scp>Psi4</scp> 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

2017-05-10

Robert M. Parrish , Lori A. Burns , Daniel G. A. Smith +7 more

Psi4 is an ab initio electronic structure program providing methods such as Hartree-Fock, density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 release represents a major update meant to … Psi4 is an ab initio electronic structure program providing methods such as Hartree-Fock, density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 release represents a major update meant to automate complex tasks, such as geometry optimization using complete-basis-set extrapolation or focal-point methods. Conversion of the top-level code to a Python module means that Psi4 can now be used in complex workflows alongside other Python tools. Several new features have been added with the aid of libraries providing easy access to techniques such as density fitting, Cholesky decomposition, and Laplace denominators. The build system has been completely rewritten to simplify interoperability with independent, reusable software components for quantum chemistry. Finally, a wide range of new theoretical methods and analyses have been added to the code base, including functional-group and open-shell symmetry adapted perturbation theory, density-fitted coupled cluster with frozen natural orbitals, orbital-optimized perturbation and coupled-cluster methods (e.g., OO-MP2 and OO-LCCD), density-fitted multiconfigurational self-consistent field, density cumulant functional theory, algebraic-diagrammatic construction excited states, improvements to the geometry optimizer, and the "X2C" approach to relativistic corrections, among many other improvements.

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Chemistry of catalytic processes

1980-01-01

W.J. Thomas

Ab initio molecular orbital theory

1986-08-01

J.N. Murrell

Ab initio molecular orbital theory

1987-05-01

Wong Ot

PROGRESS IN REACTION KINETICS

1966-01-01

George Porter , B. Stevens

Formaldehyde fixation.

1985-08-01

C H Fox , F B Johnson , J Whiting +1 more

Free accessAbstractFirst published August 1985Formaldehyde fixation.C H Fox, F B Johnson, […], J Whiting, and P P Roller+1-1View all authors and affiliationsVolume 33, Issue 8https://doi.org/10.1177/33.8.3894502 Free accessAbstractFirst published August 1985Formaldehyde fixation.C H Fox, F B Johnson, […], J Whiting, and P P Roller+1-1View all authors and affiliationsVolume 33, Issue 8https://doi.org/10.1177/33.8.3894502

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Evaluated Kinetic Data for Combustion Modeling: Supplement II

2005-07-27

D. L. Baulch , Craig T. Bowman , Carlos J. Cobos +7 more

This compilation updates and expands two previous evaluations of kinetic data on elementary, homogeneous, gas phase reactions of neutral species involved in combustion systems [J. Phys. Chem. Ref Data 21, … This compilation updates and expands two previous evaluations of kinetic data on elementary, homogeneous, gas phase reactions of neutral species involved in combustion systems [J. Phys. Chem. Ref Data 21, 411 (1992); 23, 847 (1994)]. The work has been carried out under the auspices of the IUPAC Commission on Chemical Kinetics and the UK Engineering and Physical Sciences Research Council. Individual data sheets are presented for most reactions but the kinetic data for reactions of C2, C, ethyl, i-propyl, t-butyl, and allyl radicals are summarized in tables. Each data sheet sets out relevant thermodynamic data, experimental kinetic data, references, recommended rate parameters with their error limits and a brief discussion of the reasons for their selection. Where appropriate the data are displayed on an Arrhenius diagram or by fall-off curves. Tables summarizing the recommended rate data and the thermodynamic data for the reactant and product species are given, and their sources referenced. As in the previous evaluations the reactions considered relate largely to the combustion in air of organic compounds containing up to three carbon atoms and simple aromatic compounds. Thus the data base has been expanded, largely by dealing with a substantial number of extra reactions within these general areas.

Handbook of Heterogeneous Catalysis

1997-07-10

The Palladium-Hydrogen System

1982-04-01

F. A. Lewis

This article completes the review of the relationship between equilibrium pressure and composition, which was started in the first part of the paper, before going on to consider some other … This article completes the review of the relationship between equilibrium pressure and composition, which was started in the first part of the paper, before going on to consider some other aspects of the hydrogen-palladium system.

Carbon Dioxide as Chemical Feedstock

2010-01-25

Michele Aresta

Preface . List of Contributors . 1 Carbon Dioxide: Utilization Options to Reduce its Accumulation in the Atmosphere ( Michele Aresta ). 1.1 Carbon Dioxide Emission . 1.2 The Accumulation … Preface . List of Contributors . 1 Carbon Dioxide: Utilization Options to Reduce its Accumulation in the Atmosphere ( Michele Aresta ). 1.1 Carbon Dioxide Emission . 1.2 The Accumulation of CO 2 in the Atmosphere, and the Effects that We Fear . 1.3 Technologies to Reduce CO 2 Accumulation in the Atmosphere . 1.4 The Utilization of CO 2 . 1.5 Conditions for Using CO 2 . 1.6 CO 2 : Sources and Prices . 1.7 The Potential for CO 2 Utilization, and the Content of This Book . 1.8 The Need for Research to Speed an Exploitation of the Utilization Option . References . 2 Utilization of Dense Carbon Dioxide as an Inert Solvent for Chemical Syntheses ( Alessandro Galia and Giuseppe Filardo ). 2.1 Introduction . 2.2 Dense Carbon Dioxide as Solvent Medium for Chemical Processes . 2.3 Enzymatic Catalysis in Dense Carbon Dioxide . 2.4 Other Reactions in Dense Carbon Dioxide . 2.5 Polymer Synthesis in Supercritical Carbon Dioxide . 2.6 Conclusions . Acknowledgments . References . 3 Autotrophic Carbon Fixation in Biology: Pathways, Rules, and Speculations ( Ivan A. Berg, Daniel Kockelkorn, W. Hugo Ramos-Vera, Rafael Say, Jan Zarzycki, and Georg Fuchs ). 3.1 Introduction . 3.2 The Mechanisms of CO 2 Fixation . 3.3 Rules to Explain the Diversity . 3.4 Evolutionary Aspects . 3.5 Chemical Aspects of CO 2 Fixation . Acknowledgments . References . 4 Carbon Dioxide Coordination Chemistry and Reactivity of Coordinated CO 2 ( Joelle Mascetti ). 4.1 Introduction . 4.2 Carbon Dioxide Bonding to Metals . 4.3 Synthesis and Structure of CO 2 Complexes . 4.4 Reactivity of CO 2 Complexes . 4.5 CO 2 Complexes as Reaction Intermediates in CO 2 Utilization Processes . 4.6 Conclusions . Acknowledgments . References . 5 Main Group Element- and Transition Metal-Promoted Carboxylation of Organic Substrates (Alkanes, Alkenes, Alkynes, Aromatics, and Others) ( Thomas Zevaco and Eckhard Dinjus ). 5.1 Introduction . 5.2 Formation of Aromatic Carboxylic Acids: The Kolbe-Schmitt Synthesis . 5.3 Reactive Organometallic Derivatives in the Synthesis of Carboxylic Acids . 5.4 Palladium (0)-Catalyzed Telomerization of Butadiene with CO 2 : Synthesis of delta-Lactone . References . 6 The Chemistry of N-CO 2 Bonds: Synthesis of Carbamic Acids and Their Derivatives, Isocyanates, and Ureas ( Eugenio Quaranta and Michele Aresta ). 6.1 Introduction . 6.2 Synthesis of Carbamic Acids and Alkylammonium Carbamates . 6.3 Synthesis of Carbamate Esters . 6.4 Synthesis of Isocyanates . 6.5 Synthesis of Ureas . 6.6 Conclusions . References . 7 Synthesis of Linear and Cyclic Carbonates ( Danielle Ballivet-Tkatchenko and Angela Dibenedetto ). 7.1 Introduction . 7.2 Acyclic Organic Carbonates . 7.3 Synthesis of Organic Cyclic Carbonates . 7.4 Transesterification Reactions . References . 8 Polymers from Carbon Dioxide: Polycarbonates, Polythiocarbonates, and Polyurethanes ( Donald J. Darensbourg, Jeremy R. Andreatta, and Adriana I. Moncada ). 8.1 Introduction . 8.2 Historical Perspective . 8.3 Metal Catalysts for the Copolymerization of Epoxides and CO 2 . 8.4 Metal Catalysts for the Copolymerization of Oxetanes and CO 2 . 8.5 Physical Methods for the Characterization of Copolymers Produced from Epoxides or Oxetane and Carbon Dioxide . 8.6 Copolymer Isolation and Catalyst Recycling . 8.7 Copolymerization of Carbon Disulfi de and Epoxides and Episulfides . 8.8 Copolymers from Aziridines and Carbon Dioxide . 8.9 Concluding Remarks . Acknowledgments . References . 9 In-Situ Study of Carbon Deposition during CO 2 Reforming of Methane for Synthesis Gas Production, Using the Tapered Element Oscillation Microbalance ( Wie Pan and Chunshan Song ). 9.1 Introduction . 9.2 Thermodynamic Analysis of Carbon Formation from CH 4 or CO . 9.3 Thermodynamic Analysis of Carbon Formation in CO 2 Reforming of Methane . 9.4 TEOM Measurement of Carbon Formation in CO 2 Reforming of Methane . 9.5 TPO Analysis of Carbon Formation in CO 2 Reforming . 9.6 TEM Analysis on Carbon Formed on Catalysts After CO 2 Reforming of Methane . 9.7 Kinetic Study of Carbon Formation on P CH4 and P CO in CO 2 Reforming . 9.8 H 2 O Effect on Carbon Formation in CO 2 Reforming . 9.9 Conclusions . Acknowledgments . References . Appendix A9.1 . 10 Utilization of Carbon Dioxide through Nonthermal Plasma Approaches ( Ji-Jun Zou and Chang-Jun Liu ). 10.1 Introduction . 10.2 Nonthermal Plasma Phenomena . 10.3 CO and/or H 2 Production from CO 2 . 10.4 Hydrocarbons Synthesis from CO 2 . 10.5 Oxygenates Synthesis from CO 2 . 10.6 Combination of Plasma with Catalyst . 10.7 Summary . Acknowledgments . References . 11 Photochemical, Electrochemical, and Photoelectrochemical Reduction of Carbon Dioxide ( Emily Barton Cole and Andrew B. Bocarsly ). 11.1 Introduction . 11.2 Homogeneous Photochemical Reduction . 11.3 Electrochemical Reduction . 11.4 Semiconductor Systems for Reduction . 11.5 Concluding Remarks and Future Directions . References . 12 Recent Scientific and Technological Developments in Electrochemical Carboxylation Based on Carbon Dioxide ( Giuseppe Silvestri and Onofrio Scialdone ). 12.1 Introduction . 12.2 Electrocarboxylation . 12.3 The Electroreduction of Carbon Dioxide in Protic Media (Water and Alcohols) . Acknowledgments . References . 13 Indirect Utilization of Carbon Dioxide: Utilization of Terrestrial and Aquatic Biomass ( Michele Aresta and Angela Dibenedetto ). 13.1 Introduction . 13.2 The Natural Carbon Cycle . 13.3 The Utilization of Terrestrial Biomass . 13.4 The First-Generation Biofuels . 13.5 The New Generations of Biofuels . 13.6 Implementation of the Biorefinery Concept . 13.7 Concluding Remarks . References . 14 Fixation of Carbon Dioxide into Inorganic Carbonates: The Natural and Artificial Weathering of Silicates ( Ron Zevenhoven and Johan Fagerlund ). 14.1 Introduction: Inorganic Carbonate Uses and Natural Resources . 14.2 Natural Fixation of CO 2 in Carbonates . 14.3 Process Routes to Valuable Carbonate Products . 14.4 Mineral Carbonation for Carbon Capture and Storage (CCS) . 14.5 Other Carbonate Production Processes and Applications . Acknowledgments . References . Index .

Correction: Martinez-Zuniga et al. Methyl Mercaptan Removal from Methane Using Metal-Oxides and Aluminosilicate Materials. Catalysts 2024, 14, 907

2025-06-24

Gerson Martinez-Zuniga , Samuel Antwi , Percival Soni-Castro +7 more | Catalysts

In the original publication [...] In the original publication [...]

Optimizing Vanadium-Catalyzed Epoxidation Reactions: Machine-Learning-Driven Yield Predictions and Data Augmentation

2025-06-24

José Ferraz-Caetano , Filipe Teixeira , M. Natália D. S. Cordeiro | Journal of Chemical Information and Modeling

Catalytic epoxidations are key chemical processes serving as essential steps in the synthesis of commercially valuable compounds. This study presents an innovative supervised machine learning (ML) model to predict the … Catalytic epoxidations are key chemical processes serving as essential steps in the synthesis of commercially valuable compounds. This study presents an innovative supervised machine learning (ML) model to predict the reaction yield of the vanadium-catalyzed epoxidation of small alcohols and alkenes. Our framework uncovers relevant chemical characteristics for structure design, offering a pathway for automated optimization of epoxidation reactions. The study also incorporates the concept of data augmentation, handling experimental variability by generating synthetic reactions to densify under-represented data segments. Trained on a curated data set of 273 experimental epoxidation reactions with vanadyl catalyst groups, the model achieved a predictive R2 test score of 90%, with a mean absolute yield prediction error of 4.7%. The ML model offers a high degree of explainability, as descriptor analysis identified key experimental and chemical descriptors that influence catalytic reaction predictions. This represents a significant development in catalytic epoxidation studies, highlighting the critical role of data science in reaction research and catalyst optimization.

The kinetic study of nickel carbonylation to nickel tetracarbonyl: effect of temperature, pressure and size

2025-06-24

Yin Fu , F.H. Qu , Han Yang +5 more | Journal of Chemical Technology & Biotechnology

Abstract Background The nickel carbonylation reaction is of great significance for nickel extraction and the application of nickel‐based materials. Previous studies have mostly been conducted on nickel without load. However, … Abstract Background The nickel carbonylation reaction is of great significance for nickel extraction and the application of nickel‐based materials. Previous studies have mostly been conducted on nickel without load. However, the ores used in industrial nickel extraction contain various oxides, and the size of nickel can affect the reaction. Ni/Al 2 O 3 catalysts are common, and it is appropriate to study the influence of various parameters on the formation kinetics of Ni(CO) 4 on them. Results Temperature, pressure and particle size have different effects on the carbonylation reaction of Ni in Ni/Al 2 O 3 . Specifically, the reaction rate is the fastest when the temperature is 80°C. Increasing pressure can rapidly accelerate the carbonylation reaction process. When the particle size is within 8.1–9.1 nm, the carbonylation reaction rate reaches the highest. Conclusion The study revealed that the carbonylation rate of Ni is accelerated significantly with the increase of temperature and pressure. Through the in‐depth analysis of the first derivative of Ni conversion of the model sample, it is found that the reaction process of Ni with CO can be clearly divided into two stages: the first stage occurs quickly due to a large number of highly active Ni atoms contacting with CO; the second stage is accompanied by the increase of internal defects, cracks and grooves in Ni particles, and these structural changes make more Ni sites exposed. In addition, small size of Ni exhibited higher initial activity than large size of Ni, but could have a lower reaction degree after sufficient reaction time. © 2025 Society of Chemical Industry (SCI).

Bi2Ge2O7 crystalline structure: a new metastable compound discovered in the Bi2O3–GeO2 system

2025-06-24

T. V. Bermeshev , А. Н. Залога , Leonid A. Solovyov +7 more | Metallurgist

Zinc Doping Boosts the Reactivity and Anti-Coking Ability of Cobalt-Based Catalysts for Propane Dehydrogenation

2025-06-24

Dandan Qin , Lili Cai , Shuailong Zhang +2 more | ACS Catalysis

Beyond platinum for propane dehydrogenation

2025-06-23

Yimei Zhu | Nature Chemical Engineering

A Perspective on the Role and Development of Supports for Maximizing the Efficiency of Catalytic Gas-Phase Ethylene Epoxidation

2025-06-23

Deeksha Jain , Eric E. Stangland | Energy & Fuels

Laser Synthesis in Liquid Induced Lattice Distortion in PtFeSn/Activated Carbon for Enhanced Methylcyclohexane Dehydrogenation

2025-06-23

Zheng Wang , Hossein Akhoundzadeh , Mudi Wu +3 more | Small Methods

Abstract Methylcyclohexane (MCH) has emerged as one of the most promising liquid organic hydrogen carriers (LOHCs) for H 2 storage and long‐distance transportation. Developing efficient, selective, and stable catalysts for … Abstract Methylcyclohexane (MCH) has emerged as one of the most promising liquid organic hydrogen carriers (LOHCs) for H 2 storage and long‐distance transportation. Developing efficient, selective, and stable catalysts for MCH dehydrogenation is essential to make the process viable for practical applications. In this study, a platinum‐iron‐tin alloy supported on activated carbon (PtFeSn/AC) is reported, prepared via laser synthesis in liquid (LSL), exhibiting excellent dehydrogenation performance. The rapid crystallization and quenching inherent to the LSL process kinetically trap lattice distortions in the PtFeSn/AC catalyst due to atomic radius mismatches among Pt, Fe, and Sn. These distortions generate strain effects that create a local unsaturated coordination environment and downshift the d ‐band center of the catalyst, thereby enhancing the exposure of active sites and facilitating the desorption of toluene (TOL). As a result, the PtFeSn/AC catalyst demonstrates exceptional dehydrogenation performance, achieving a hydrogen evolution rate of 2625 mmol g Pt −1 min −1 under a weight hourly space velocity (WHSV) of 27.7 h −1 . Notably, the catalyst exhibits remarkable stability, with only a 3.2% drop in conversion after 193 h of continuous reaction. Additionally, TOL selectivity remains extraordinarily high at 99.96%. This work provides critical insights into the design of high‐performance catalysts via non‐conventional synthesis methods for practical applications.

Parallel-Consecutive CO Formation during CO2 Hydrogenation to Olefins in a Tandem ZnZrOx/SSZ-13

2025-06-23

Julien Devos , Ahmed Sajid , Cedric Aelbers +1 more | ACS Sustainable Chemistry & Engineering

A MOF Catalyst for Carboxylation of Terminal Epoxides and Oxidative Carboxylation of Styrenes

2025-06-23

| Synfacts

Dezaktivatsiya sernokislotnykh vanadievykh katalizatorov na diatomite

2025-06-21

Dar'ya Yashkova , Н. Н. Смирнов , Il'ya Grishin +2 more | From Chemistry Towards Technology Step-By-Step

Issledovaniya pokazali, chto sistemy na osnove oksida vanadiya na razlichnykh nositelyakh predstavlyayut bol'shoi interes dlya prigotovleniya katalizatorov v oblasti pererabotki prirodnogo gaza i organicheskogo sinteza. Vazhnym ehtapom v razvitii sernokislotnogo … Issledovaniya pokazali, chto sistemy na osnove oksida vanadiya na razlichnykh nositelyakh predstavlyayut bol'shoi interes dlya prigotovleniya katalizatorov v oblasti pererabotki prirodnogo gaza i organicheskogo sinteza. Vazhnym ehtapom v razvitii sernokislotnogo kataliza yavilos' sozdanie sul'fovanadievykh katalizatorov na diatomite. Katalizator prost v izgotovlenii, dostatochno prochen i imeet otnositel'no bol'shoi srok sluzhby. V vidu bol'shoi opasnosti otrabotannykh vanadievykh katalizatorov dlya cheloveka i okruzhayushchei sredy, a takzhe defitsitnosti i vysokoi tseny soedinenii vanadiya trebuetsya proizvodit' pererabotku dezaktivirovannykh vanadievykh kontaktnykh mass. V svyazi s ehtim voznikaet neobkhodimost' opredeleniya prichin dezaktivatsii sernokislotnykh vanadievykh katalizatorov marki SVD posle ikh ehkspluatatsii. Vse issledovannye obraztsy imeyut nizkuyu udel'nuyu poverkhnost' i poristost', chto ukazyvaet na razrushenie nositelya. Rentgenospektral'nyi analiz svidetel'stvuet o nizkom soderzhanii V2O5. Ehto svyazano s nalichiem primesei v diatomite. Oksidy alyuminiya i zheleza vzaimodeistvuyut s pirosul'fovanadatom kaliya, v rezul'tate ehtoi reaktsii obrazuyutsya alyumo- i zhelezokalievye kvastsy i, kak sledstvie, vydelyaetsya kristallicheskaya faza V2O5, chto privodit k rezkomu izmeneniyu sostava i svoistv aktivnogo komponenta i obuslovlivaet ponizhenie aktivnosti. Rezul'taty rentgenograficheskikh issledovanii pokazyvayut, chto vse issleduemye obraztsy soderzhat kristallicheskie formy diatomita preimushchestvenno v vide vysokotemperaturnoi modifikatsii – kristobalita. Znachitel'noe kolichestvo kristobalita privodit k narusheniyu mekhanicheskoi prochnosti granul i nizkoi udel'noi poverkhnosti

Influence of Potassium on Coke Formation and Catalytic Stability in the Propane Dehydrogenation Reaction Over Alkaline Modified Pt-Sn / γ-Al2O3

2025-06-20

Ghasem Kasaeian , Cavus Falamaki , Mehrdad Mozaffariana | Deleted Journal

A kinetic study on the non-oxidative methanol conversion into formaldehyde and hydrogen over multiwall carbon nanotubes

2025-06-20

Alexey Zhokh , A. I. Trypolskyi , I. B. Bychko +2 more | Chemical Papers

Pd-Sb bimetallic catalysis for propylene acetoxylation: Identification of active sites and catalytic mechanism

2025-06-20

Yong Yan , Zhenglei Yu , Huaiqiang Dou +4 more | Chemical Engineering Journal

Laser-Assisted Floating Zone Growth of an Incongruently Melting Compound

2025-06-20

O. Voloshyna , V.V. Romaka , S. Seiro +2 more | Crystal Growth & Design

Thermochemical and Kinetic Correlations of Redox and Lewis Sites on Cobalt–Molybdenum Oxides: Illustrated with Alkanol-O2 Catalysis

2025-06-20

Guangming Cai , Ya-Huei Cathy Chin | ACS Catalysis

Influence of the composition of the reaction mixture on the catalytic properties of the MoVSbNbСeOx/SiO2 catalyst in the reaction of oxidative dehydrogenation of ethane to ethylene

2025-06-19

Г. А. Зенковец , В. М. Бондарева , В. И. Соболев +1 more | Kataliz v promyshlennosti

The influence of the reaction mixture composition on the catalytic properties of the Mo 1 V 0.24 Sb 0.23 Nb 0.08 Ce 0.01 O x /50 wt.% SiO 2 catalyst … The influence of the reaction mixture composition on the catalytic properties of the Mo 1 V 0.24 Sb 0.23 Nb 0.08 Ce 0.01 O x /50 wt.% SiO 2 catalyst in the reaction of oxidative dehydrogenation of ethane into ethylene at a temperature of 400-440 °C was investigated. It has been shown that at a high concentration of ethane in the reaction mixture C 2 H 6 :O 2 = 74:26 (% vol.) and C 2 H 6 :O 2 = 80:20 (% vol.), the productivity of the process for ethylene is 153-157 g C2H6 /(kg cat. h). The catalyst stable work in highly concentrated reaction mixtures at 400–420 °C. This allows the process of oxidative dehydrogenation of ethane to be carried out with recycling of the reaction mixture at an ethane conversion of 20–30%.

Hydrodeoxygenation of anisole to produce value-added products: ortho-, meta-, para-cresol

2025-06-18

Leonor Angélica Guerrero Zúñiga , Ana Cristina Ramirez-Gallardo , María Alexandra Vaca Sánchez +1 more | Renewable Energy Biomass & Sustainability

This work presents a detailed study on the trans-methylation reaction using density functional theory (DFT), an advanced computational technique for analyzing and predicting molecular-level interactions. Trans-methylation is a crucial step … This work presents a detailed study on the trans-methylation reaction using density functional theory (DFT), an advanced computational technique for analyzing and predicting molecular-level interactions. Trans-methylation is a crucial step in both catalytic and non-catalytic decomposition of methoxybenzene (anisole), with a special focus on processes generating free radicals and methyl-type carbocations through the cleavage of the methyl group. The study highlights that, in the presence of Brønsted-acid catalysts (such as HZSM-5), trans-methylation follows a specific mechanism involving dual electrophilic attack. This process begins with the interaction of the Brønsted acid proton with the oxygen atom in anisole, leading to carbocation substitution. This dual electrophilic attack mechanism is key as it explains how the catalyst alters reaction pathways to improve efficiency. Computational modeling of the reaction shows that the use of acidic catalysts drastically lowers the energy barriers of the investigated compounds, indicating that Brønsted acidity facilitates the reaction. In many cases, the reduction exceeds 40 kcal/mol, with the most significant decrease observed for ortho-cresol, where the energy barrier drops by approximately 60 kcal/mol. This demonstrates the significant influence of the catalyst on reaction kinetics. Both in catalytic and non-catalytic trans-methylation, there is a clear structural preference for the anisole molecule and its derivatives, such as cresols. The ortho and para positions are the most favored for substitution, especially when the substituents are oxygen-rich. This is because oxygenated substituents tend to lower energy barriers and enhance the reactivity of the aromatic ring, as seen in the decomposition of anisole into phenolic derivatives. This work demonstrates how the use of Brønsted-acid catalysts not only accelerates trans-methylation reactions but also alters the preferred reaction pathways, significantly reducing energy barriers. This opens the door to a deeper understanding and optimization of industrial processes involving the decomposition of aromatic compounds such as anisole. The production of benzene, toluene, and xylene (BTX), along with oxygenated aromatic compounds such as anisole and cresol, plays a significant role in various industrial applications, including the synthesis of polymers, resins, and fuel additives. While the manufacture of these aromatics is associated with environmental concerns—particularly emissions and toxic by-products—their contribution to sustainability can be enhanced through the adoption of greener synthesis pathways, improved catalytic efficiency, and the integration of renewable feedstocks. When aligned with circular economy principles and process intensification strategies, the production of BTX and oxygenated aromatics can support more sustainable chemical manufacturing frameworks.

Advanced monometallic and bimetallic catalysts for energy efficient propylene production via propane dehydrogenation pathways–A review

2025-06-18

Bilal Fareed , Farooq Sher , Fatima Zafar +7 more | Applied Energy

Kinetic and mechanistic understanding of methanol conversion on borocarbonitride catalyst

2025-06-18

Yiquan Chen , Jinliang Liu , Tianlong Cao +1 more | Molecular Catalysis

Aluminum distribution in Ferrierite zeolites influences the performance of methane oxidation

2025-06-18

Toshiyuki Yokoi , Peipei Xiao , Xiaomin Tang +7 more | Angewandte Chemie International Edition

Transition‐metal‐free aluminosilicate FER‐type zeolite has been demonstrated to effectively catalyze methane to methanol using N2O as the oxidant with distorted tetra‐coordinated aluminum (AlIV‐2) and penta‐coordinated aluminum (AlV) as potential active … Transition‐metal‐free aluminosilicate FER‐type zeolite has been demonstrated to effectively catalyze methane to methanol using N2O as the oxidant with distorted tetra‐coordinated aluminum (AlIV‐2) and penta‐coordinated aluminum (AlV) as potential active sites. However, the specific effects of Al distribution on the active Al species have not been thoroughly investigated. Herein, aluminosilicate FER‐type zeolites with controllable Al distribution were developed. Al distribution, including the arrangement and location of Al atoms, was characterized using 27Al MQMAS/MAS and 29Si MAS NMR spectra. The arrangement of aluminum, particularly the isolated Al and paired Al in as‐synthesized samples, influenced the proximity between oxidative and acidic sites in H‐type samples. Al locations involved the specific positioning of bifunctional sites and affected the final product. The increased CH4 conversion at 250‐275 oC of FER zeolite with Al preferential population at T4 sites confirmed the higher activity of Al species from T4 sites. Additionally, a higher proportion of Al atoms in 10‐ring channels facilitated the tandem conversion of methane to methanol on oxidative sites, followed by methanol to hydrocarbons on acidic sites at 300‐375 oC. This study corroborated and expanded upon our recent research and highlighted the significant impact of Al distribution in FER zeolite on methane oxidation.

Aluminum distribution in Ferrierite zeolites influences the performance of methane oxidation

2025-06-18

Toshiyuki Yokoi , Peipei Xiao , Xiaomin Tang +7 more | Angewandte Chemie

Origins of high selectivity in low-temperature oxidative coupling of methane over Gd2O3 and Sm2O3

2025-06-17

Juan Chen , Vita A. Kondratenko , Jianshu Li +6 more | Chemical Engineering Journal

Vanadium phosphorus oxide catalysts for n-butane selective oxidation toward maleic anhydride: design, modification strategies, and progress

2025-06-16

Tong Yu , Jie Zhang , Fuwen Yang +4 more | Frontiers of Chemical Science and Engineering

Effect of weak acidity regulation on the n-butene oligomerization over the modified Ni-ZSM-5 catalysts

2025-06-16

Xi Xu , Guangbo Liu , Y. GAO +5 more | Research on Chemical Intermediates

Catalyst Phylogenetic Tree: A Visualization Tool for Exploring Catalyst Research and Development from Tabular Data

2025-06-16

Sunao Nakanowatari , Toshiaki Taniike | The Journal of Physical Chemistry Letters

The rise of data-driven catalyst design has led to an increasing availability of curated catalyst datasets. These datasets likely contain historical trends that could guide research, but extracting such trends … The rise of data-driven catalyst design has led to an increasing availability of curated catalyst datasets. These datasets likely contain historical trends that could guide research, but extracting such trends from high-dimensional, high-volume data remains challenging, limiting broader use beyond data scientists. This study proposes a catalyst phylogenetic tree, a pipelined method for visualizing vast catalyst data sets to provide an overview of their evolution. It groups catalysts by distinct elemental combinations, termed catalyst sets, and maps their physicochemical distances onto a phylogenetic tree. Applied to two publicly available datasets on oxidative coupling and dry reforming of methane, this method successfully identified catalyst lineages with similar designs emerging across different eras, as well as the standard catalyst designs for each lineage. This approach can be extended beyond catalyst data to various materials, maximizing the value of literature-based data curation and accelerating research and development across diverse fields.

Impact of glass aggregate particle size on CO2 curing effectiveness in suppressing alkali-silica reaction

2025-06-16

Jinxin Wei , Yingting Wang , Kim Hung Mo +3 more | Construction and Building Materials

Current Understanding of Oxidative Coupling of Methane (OCM) Reaction over supported Mn-Na2WO4 Catalysts

2025-06-15

Sagar Sourav , Rebecca Fushimi , Israel E. Wachs | Catalysis Today

Influence of Co-Mn mutual co-insertion in physicochemical properties of vanadate compounds for energy storage systems

2025-06-14

M. K. Salah , Khaled Faisal Qasim , Sayed A. Shama +1 more | Journal of Power Sources

Carbon Atom Doped Pt Active Sites Enable Highly Active and Stable Catalytic Oxidation of Ethylene at Low Temperatures

2025-06-13

Qian Zhao , Xuxing Lu , Heyun Fu +3 more | Environmental Science & Technology

Precisely tuning the surface properties of Pt active sites is of great importance for designing highly active catalysts used in the low-temperature catalytic oxidation of ethylene (C2H4). Herein, carbon doped … Precisely tuning the surface properties of Pt active sites is of great importance for designing highly active catalysts used in the low-temperature catalytic oxidation of ethylene (C2H4). Herein, carbon doped Pt catalysts supported on SBA-15 (PtCx/SBA-15) were prepared by ethane (C2H6) heat treatment on SBA-15 supported Pt catalysts (Pt/SBA-15). Characterization results disclose that carbon atoms are successfully introduced in Pt particles, forming unique PtCx active sites. The PtCx active sites exhibit strong C2H4 adsorption and activation ability, enhanced hydrophobicity, and high catalytic activity for CO oxidation. As a result, PtCx/SBA-15 catalysts exhibit much higher C2H4 conversion and CO2 yield than Pt/SBA-15 catalysts at 0 °C. Particularly, 3PtCx/SBA-15 maintains 100% conversion of 50 ppm of C2H4 for more than 7 h and even displays 93.2% C2H4 conversion and 88.8% CO2 yield after 20 h of time-on-stream (TOS), exhibiting unprecedentedly prominent catalytic performance. This study provides a universal and efficient strategy to accurately enhance the surface hydrophobicity of noble metal particles employed in the low-temperature catalytic oxidation of C2H4. More importantly, it opens a new pathway for constructing highly active catalysts from the perspective of accelerating the oxidation of intermediate species to achieve improved utilization efficiency of active sites.

Efficient and selective oxidative coupling of methane over a Na3PO4/Mn2O3-TiO2 catalyst via lattice oxygen looping

2025-06-12

Tian Lan , Zhongchen Ma , Wenli Gu +1 more | Fuel

Structural, Crystallographic, and Thermal Properties of Bi12GeO20 for Technological Applications

2025-06-12

Gözde Altuntaş , M. Isik , N.M. Gasanly | ACS Omega

Elucidating the Formation Mechanism and Catalytic Role of C1 Intermediates in the Initial Stages of Methane Dehydroaromatization over Mo/HZSM-5

2025-06-12

Peng Li , Hongxiang Zhang , Tianci Xiao +7 more | ACS Catalysis

Utilizing Highly Reactive Lewis Pairs Generated by Oxygen Vacancies in the Cu3Mo2O9 Solid Catalyst for Cycloaddition of CO2 to 1,2-Propanediol

2025-06-12

S. Sujith , B. J. Vaishnavi , K. M. Rajashekhar Vaibhava +2 more | Inorganic Chemistry

This work emphasizes generating highly reactive Lewis pair sites on CuMo oxides for CO2 activation and utilization in the cyclization reaction to produce propylene carbonate from 1,2-propanediol. The CuMo oxides … This work emphasizes generating highly reactive Lewis pair sites on CuMo oxides for CO2 activation and utilization in the cyclization reaction to produce propylene carbonate from 1,2-propanediol. The CuMo oxides were synthesized by enabling the oxygen vacancies that enhance the catalytically active sites, resulting in the formation of metastable cations (Mo5+ and Cu1+) and oxygen vacancies. Under ethanol-PEG-400 medium, the pure phase of Cu3Mo2O9 obtained at 500 °C exposed maximum defects without any secondary phase compared to other screened catalysts. The experimental and theoretical investigations provide evidence for determining and correlating the characteristics of active sites with catalytic performance. The catalysts were extensively characterized along with density functional theory (DFT) studies, which revealed the presence of defect centers as one of the key factors in the enhanced activity. From the chemical bonding analysis, i.e., Crystal Orbital Hamiltonian Population (COHP) and Electron Localization Function (ELF), the CO2 molecule is known to form a strong chemisorption interaction with the catalyst surface that is facilitated by the oxygen vacancy/Lewis pairs. The Cu-Mo oxide catalyst achieved 99% conversion of 1,2-propanediol and 97% yield of propylene carbonate, outperforming previously reported catalysts. Thus, Cu-Mo oxide was shown to be highly efficient catalyst with good recyclability for 1,2-propanediol and the CO2 reaction.

Controlled Synthesis of Spherical Vanadium–Phosphorus Composite Oxides With Glucose Additive and the Excellent Performance for Ammoxidation of 2,6‐Dichlorotoluene

2025-06-11

Jiale Tong , Wanjun Tang , Tingcheng Li +2 more | Applied Organometallic Chemistry

ABSTRACT Controlled synthesis of catalysts with a regulated structure has attracted a great deal of interest in the field of heterogeneous catalysis research. In this study, microporous spherical vanadium–phosphorus (VPO) … ABSTRACT Controlled synthesis of catalysts with a regulated structure has attracted a great deal of interest in the field of heterogeneous catalysis research. In this study, microporous spherical vanadium–phosphorus (VPO) composite oxide catalysts were successfully fabricated through a hydrothermal method with glucose as the assisting agent. The catalysts were characterized using XRD, SEM, TEM, FT‐IR, XPS, BET, H 2 ‐TPR, NH 3 ‐TPD, and N 2 adsorption–desorption measurements. It was found that the morphology and structure of the as‐obtained VPO_G x catalysts were strongly influenced by the amount of glucose used during the synthesis process. All VPO_G x catalysts exhibited a pure orthorhombic VOPO 4 phase regardless of the presence or absence of glucose. The VPO_G 0 catalyst, synthesized without the addition of glucose, consisted of irregular micron‐sized particles lacking surface pores. In contrast, the VPO_G 0.5 catalyst, prepared with glucose addition at a 0.5 molar ratio of C 6 H 12 O 6 to V 2 O 5 , formed nearly uniform porous microspheres with an approximate size of 20 μm. Compared with the VPO_G 0 catalyst, the VPO_G 0.5 catalyst displayed the lowest crystallinity of the VOPO 4 phase, accompanied by a 20‐fold enhancement in a specific surface area and a fivefold increase in pore volume. Moreover, the VPO_G 0.5 catalyst demonstrated an almost 90°C lower reduction temperature for pentavalent vanadium and possessed nearly 10 times the amount of total acidic sites. Simultaneously, it exhibited a high stability in morphology and structure. These modifications collectively played a crucial role in enhancing the catalytic performance. As a result, the VPO_G 0.5 catalyst exhibited optimal catalytic activity and selectivity for the ammoxidation of 2,6‐dichlorotoluene to 2,6‐dichlorobenzonitrile when compared with the VPO_G 0 and other VPO_G x catalysts. Specifically, it reached a nearly 10% increase in yield and a 5% increase in selectivity relative to the VPO_G 0 catalyst. The VPO_G 0.5 catalyst was one of the most active catalysts among all reported VPO composite oxides.