Inverse design of metal-organic frameworks for C_(2)H_(4)/C_(2)H_(6)separation

作     者：Musen Zhou Jianzhong Wu 

作者机构：Department of Chemical and Environmental EngineeringUniversity of CaliforniaRiversideCA92521USA 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2022年第8卷第1期

页      面：2434-2443页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：This work is financially supported by the National Science Foundation’s Harnessing the Data Revolution(HDR)Big Ideas Program under Grant No.NSF 1940118 

主　　题：separation selectivity adsorption 

摘      要：Efficient separation of C_(2)H_(4)/C_(2)H_(6)mixtures is of paramount importance in the petrochemical *** materials,especially metal-organic frameworks(MOFs),may serve the purpose owing to their tailorable structures and pore *** this work,we propose a computational framework for high-throughput screening and inverse design of high-performance MOFs for adsorption and membrane ***-throughput screening of the computational-ready,experimental(CoRE 2019)MOF database leads to materials with exceptionally high ethane-selective adsorption selectivity(LUDLAZ:7.68)and ethene-selective membrane selectivity(EBINUA02:2167.3).Moreover,the inverse design enables the exploration of broader chemical space and identification of MOF structures with even higher membrane selectivity and *** addition,a relative membrane performance score(rMPS)has been formulated to evaluate the overall membrane performance relative to the Robeson *** computational framework offers guidelines for the design of MOFs and is generically applicable to materials discovery for gas storage and separation.