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Analyzing the frequency shift of physiadsorbed CO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>in metal organic framework materials
Combining first-principles density functional theory simulations with IR and Raman experiments, we determine the frequency shift of vibrational modes of CO${}_{2}$ when physiadsorbed in the isostructural metal organic framework materials Mg-MOF74 and Zn-MOF74. Surprisingly, we find that the resulting change in shift is rather different for these two systems and …