文献类型：期刊文献

英文题名：Screening of desulfurization adsorbent in metal-organic frameworks: A classical density functional approach

作者：Liu, Yu;Guo, Fangyuan;Hu, Jun;Zhao, Shuangliang;Liu, Honglai[1];Hu, Ying

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

年份：2015

卷号：137

起止页码：170

外文期刊名：CHEMICAL ENGINEERING SCIENCE

收录：;EI(收录号：20152701004231);WOS:【SCI-EXPANDED(收录号:WOS:000361772400016)】；

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

语种：英文

外文关键词：Desulfurization; Classical density functional theory; Metal-organic framework; Thermodynamics; Screening

摘要：High-throughput screening of desulfurization adsorbent has been implemented by introducing a classical density functional theory (CDFT). The screening is focused on the adsorption capacity of dibenzothiophene (DBT) in 458 types of metal-organic frameworks (MOFs). Comparing to the state of art desulfurization adsorbent, the best MOF for low concentration (BMLC) shows an uptake 27 times of HKUST-1 while the best MOF for high concentration (BMHC) shows an uptake twice of HKUST-1. Hierarchical porous structure has been found in BMLC and BMHC, respectively. According to the radial distribution function, a layered adsorption mechanism has been found in BMLC instead of BMHC; and the thermodynamic differences between BMLC and BMHC can be understood by this lamellar adsorption mechanism. (C) 2015 Elsevier Ltd. All rights reserved.