Quantifying C₂H₂/CO₂ Gas Sorption in s‑Block Metal–Organic Frameworks via FTIR Spectroscopy and Periodic DFT Calculations

Gas sorption efficiency calculations based on integration of guest molecule infrared bandsof novel application to porous materialsrevealed that all three MOF materials preferentially adsorbed C₂H₂ over CO₂ and that this selectivity could be quantified using IR techniques. However, data obtained by other theoretical approaches, such as calculations of the binding energy and vibrational peak shifts due to host–guest interactions, were less conclusive in determining relationships between MOF materials and their sorption properties, with the exception that LiTDC displayed no sorption affinity to CO₂ being a universal outcome.

This research confirms that vibrational spectroscopy, when combined with accurate computational models of specific host–guest interactions, has the potential to be refined into a readily deployable tool for passive screening of gas sorption within MOF materials, whether for laboratory analysis or for incorporation into industrial-scale applications.