文献类型：期刊文献

英文题名：Classical density functional theory for gas separation in nanoporous materials and its application to CH4/H2 separation

作者：Guo, Fangyuan[1,3];Liu, Yu[1,2];Hu, Jun[1,3];Liu, Honglai[1,3];Hu, Ying[1,3]

机构：[1]E China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]E China Univ Sci & Technol, Dept Chem Engn, Shanghai 200237, Peoples R China;[3]E China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China

年份：2016

卷号：149

起止页码：14

外文期刊名：CHEMICAL ENGINEERING SCIENCE

收录：;EI(收录号：20161602258878);WOS:【SCI-EXPANDED(收录号:WOS:000376522600002)】；

基金：This work is sponsored by the Shanghai Pujiang Program (15PJ1401400), the National Basic Research Program of China (2013CB733501), the National Natural Science Foundation of China (Nos. 91334203, 21376074, and 21506051), the 111 Project of China (No. B08021), the project of FP7-PEOPLE-2013-IRSES (PIRSES-GA-2013-612230), the Open Project of the State Key Laboratory of Chemical Engineering (SKL-Che-15C05) and the Fundamental Research Funds for the Central Universities of China (222201414008).

语种：英文

外文关键词：Gas separation; Classical density functional theory; Metal-organic frameworks; Hydrogen purification; High-throughput screening

摘要：Three-dimensional classical density functional theory (CDFT) has been introduced and applied to predicting gas separation in metal-organic frameworks (MOFs). The formula of CDFT is based on modified fundamental measure theory (MFMT) and mean field approximation (MFA). The accuracy of the theory has been examined by simulations, and it has been implemented into a high-throughput screening of CH4/H-2 separation materials. A total of 1200 MOFs have been examined, with selectivity ranging from 70 to 220 depending on the temperature, pressure and bulk CH4/H-2 ratio, which is much higher than that of real MOFs. A set of promising CH4/H-2 separation MOFs has been identified. According to the analysis of the isotherm and density profile, a MOF material with a pore size that can accommodate only one CH4 molecule seems to be the best for CH4/H-2 separation. (C) 2016 Elsevier Ltd. All rights reserved.