Relevance of hydrogen bonding in CO capture enhancement within InOF-1: an energy and vibrational analysis.

The enhancement of CO capture due to the confinement of polar molecules within InOF-1 was previously demonstrated. In particular, the presence of MeOH produced 1.30-fold increase in the total CO capture. This was explained before with the presence of hydrogen bonds. However, a detailed analysis of the hydrogen bonds among μ-OH functional groups, MeOH molecules and CO molecules was not elucidated; moreover, the possible mechanisms that could explain the enhancement of the capture were also not explained. In this investigation, the density functional theory (DFT) periodic calculations and experimental in situ DRIFTS results allowed us to postulate four plausible CO adsorption mechanisms for MeOH-functionalised InOF-1, which described the hydrogen bonds and rationalised the nature of the CO capture enhancement.