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Sorption of gases in micro- and mesoporous materials is typically interpretedon the basis of idealized structural models where real structure effects suchas defects and disorder are absent. For covalent organic frameworks (COFs)significant discrepancies between measured and simulated adsorption isothermsare often reported but rarely traced back to their origins. This is becauselittle is known about the real structure of COFs and its effect on the sorptionproperties of these materials. In the present work molecular simulations areused to obtain adsorption isotherms of argon, nitrogen, and carbon dioxide inthe COF-LZU1 at various temperatures. The (perfect) model COF has a BET surfacethat is higher than the experimental BET surface by a factor of approximately1.33, suggesting defects or inclusions are present in the real structure. Wefind that the saturation adsorption loading of small gaseous species inCOF-LZU1, as determined from grand canonical Monte Carlo simulations, is alsohigher by approximately the same factor compared to the experimental saturationloading. The influence of interlayer slipping on the shape of the adsorptionisotherm and the adsorption capacity is studied. Comparison between simulationand experiment at lower loadings suggests the layers to be shifted instead ofperfectly eclipsed. The sensitivity of the adsorption isotherms in this regimetowards the underlying framework topology shows that real structure effectshave significant influence on the gas uptake. Accounting for layer slipping isimportant to applications such as catalysis, gas storage and separation.

Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study