Selective adsorption of butenes over butanes on isoreticular Ni-IRMOF-74-I and Ni-IRMOF-74-II

Abstract

The separation of butanes and butenes using MOF-74 (with two reticular MOFs with different pore sizes, Ni-IRMOF-74-I and Ni-IRMOF-74-II) was evaluated computationally using density functional theory. We identified that C₄ alkene versus alkane selectivity stems from π–d chemical interactions, whereas selectivity differences among butenes stem from steric implications.