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

被引：32
|
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
来源：
CHEMICAL ENGINEERING SCIENCE | 2015年 / 137卷
基金：
中国国家自然科学基金;
关键词：
Desulfurization; Classical density functional theory; Metal-organic framework; Thermodynamics; Screening; CONJUGATE-GRADIENT METHOD; UNIVERSAL FORCE-FIELD; ORGANOSULFUR COMPOUNDS; DEEP DESULFURIZATION; SELECTIVE ADSORPTION; NANOPOROUS MATERIALS; GUARANTEED DESCENT; SULFUR; REMOVAL; STORAGE;
D O I：
10.1016/j.ces.2015.06.036
中图分类号：
TQ [化学工业];
学科分类号：
0817 ;
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.
引用
收藏
页码：170 / 177
页数：8
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