Influence of layer slipping on adsorption of light gases in covalent organic frameworks: A combined experimental and computational study

Sorption of gases in micro- and mesoporous materials is typically interpreted on the basis idealized structural models where real structure effects such as defects disorder are absent. For covalent organic frameworks (COFs) significant discrepancies between measured simulated adsorption isotherms often reported but rarely traced back to their origins. This because little known about COFs its effect sorption properties these materials. In present work molecular simulations used obtain argon, nitrogen, carbon dioxide COF-LZU1 at various temperatures. The (perfect) model COF has a BET surface that higher than experimental by factor approximately 1.33, suggesting or inclusions structure. We find saturation loading small gaseous species COF-LZU1, determined from grand canonical Monte Carlo simulations, also same compared loading. influence interlayer slipping shape isotherm capacity studied. Comparison simulation experiment lower loadings suggests layers be shifted instead perfectly eclipsed. sensitivity this regime towards underlying framework topology shows have gas uptake. Accounting for layer important applications catalysis, storage separation.