丁烯在异网状Ni-IRMOF-74-I和Ni-IRMOF-74-II上相对于丁烷的选择性吸附
Selective adsorption of butenes over butanes on isoreticular Ni-IRMOF-74-I and Ni-IRMOF-74-II.
作者信息
Thakkar Jay, Guo Winters Kexi, Janik Michael J, Zhang Xueyi
机构信息
Department of Chemical Engineering, The Pennsylvania State University, University Park Pennsylvania 16802 USA
出版信息
RSC Adv. 2022 Jul 19;12(32):20599-20602. doi: 10.1039/d2ra00817c. eCollection 2022 Jul 14.
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 C alkene alkane selectivity stems from π-d chemical interactions, whereas selectivity differences among butenes stem from steric implications.
摘要
使用密度泛函理论对采用MOF-74（具有两种不同孔径的网状金属有机框架，Ni-IRMOF-74-I和Ni-IRMOF-74-II）分离丁烷和丁烯进行了计算评估。我们发现，碳碳双键/碳碳单键选择性源于π-d化学相互作用，而丁烯之间的选择性差异则源于空间效应。
Zotero 插件