文献类型：期刊文献

英文题名：Fast screening of porous materials for noble gas adsorption and separation: a classical density functional approach

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

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

年份：2018

卷号：20

期号：44

起止页码：28193

外文期刊名：PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000450660400048)】；

基金：This work is sponsored by the National Natural Science Foundation of China (No. 21776070, 21506051, 91534202, 21676080), the National Basic Research Program of China (2013CB733501), the National Natural Science Foundation of China for Innovative Research Groups (No. 51621002), the 111 Project of China (No. B08021), the Open Project of the State Key Laboratory of Chemical Engineering (SKL-Che-15C05), and the project FP7-PEOPLE-2013-IRSES (PIRSES-GA-2013-612230), the National Basic Research Program of China (2015BAC04B01).

语种：英文

摘要：The design and screening of porous materials for noble gas adsorption and separation are an important issue in the production and utilization of gases. The conventional method to do this is via molecular simulation. In this work, we introduced a classical density functional theory (CDFT) to replace molecular simulation because CDFT is more efficient. A molecular dynamics (MD)/CDFT combined method was proposed to consider the flexibility of the adsorbent. The theory was first examined by comparing it to reported experiments and simulations. Then, the theory was applied to determine the most favorable adsorbents for noble gas adsorption/separation from 4764 real adsorbents and 1200 hypothetical adsorbents. A series of favorable adsorbents was identified, and some of them seemed promising. The macroscopic adsorption isotherms and microscopic density profiles of the most favorable adsorbents were examined, and the adsorption mechanisms were revealed. The specific separation of Kr/Xe was examined, and two of the adsorbents showed higher adsorption efficiency than shown in previously reported data.