文献类型：期刊文献

英文题名：Screening of Porous Materials for Toxic Gas Adsorption: Classical Density Functional Approach

作者：Guo, Fangyuan[1,2,3];Liu, Yu[4];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 & Mol Engn, Shanghai 200237, Peoples R China;[3]China Salt Jintan Co Ltd, Jintan City 213200, Jiangsu, Peoples R China;[4]Sun Yat Sen Univ, Sch Chem Engn & Technol, Zhuhai 519082, Peoples R China

年份：2020

卷号：59

期号：32

起止页码：14364

外文期刊名：INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

收录：;EI(收录号：20203809202828);WOS:【SCI-EXPANDED(收录号:WOS:000562643600018)】；

基金：This work was sponsored by the National Natural Science Foundation of China (nos. 21776070, 91534202, and 91834301) and the Shanghai Rising Star Program (19QA1402400).

语种：英文

外文关键词：Zeolites - Gases - Toxic materials - Molecular dynamics - Density functional theory - Gas adsorption

摘要：A computer-aided method was developed to screen promising toxic gas adsorbents. The method was based on classical density functional theory (CDFT) with molecular models constructed using quantum density functional theory (QDFT). The accuracy of the theory was first examined by comparison to experimental data. Then, the theory was applied to the screening of 6,301 porous materials for the adsorption of eight toxic gases. At low (100 ppmv) and high (1 bar) concentrations, respectively, zeolites and MOFs appear to be the most promising adsorbents for the gases except CO. A universal correlation between the uptake and heat of adsorption exists for most systems, and the few adsorbents that fail to follow this correlation appear to be promising reusable adsorbents. The flexibility effect is considered by molecular dynamics simulations, which plays an important role in the adsorption and might lead to a significant (more than 95%) decrease in the uptake for the favorable adsorbents.