RSC Adv. 2022 Jul 19;12(32):20599-20602. doi: 10.1039/d2ra00817c. eCollection 2022 Jul 14.
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.