“…70 Among them, IAST (Ideal Adsorbed Solution Theory) 71 is a commonly used one in zeolites, 19,72,73 which can give good predictions of gas mixture adsorption, and it serves as the benchmark for the prediction of mixed-gas adsorption equilibria from single-component isotherms. [74][75][76] Encouraged by these works, several researchers have performed IAST calculations in MOFs to see if this is also applicable in this type of materials. For IRMOF-1, we found that the calculated adsorption selectivities with IAST are in good agreement with the GCMC simulations for CH 4 -H 2 , CO 2 -H 2 and CO 2 -CH 4 mixtures, 29 while for Cu-BTC, it agrees well with the GCMC simulations at low pressures, 29,77 except for CO 2 -H 2 29 as illustrated in Fig.…”