Exploring the structure-property relationships of covalent organic frameworks for noble gas separations

被引：110
|
作者：
Tong, Minman [1 ]
Lan, Youshi [2 ]
Yang, Qingyuan [2 ]
Zhong, Chongli [2 ]
机构：
[1] Jiangsu Normal Univ, Sch Chem & Mat Sci, Xuzhou 221116, Peoples R China
[2] Beijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R China
来源：
CHEMICAL ENGINEERING SCIENCE | 2017年 / 168卷
关键词：
Covalent organic frameworks; Molecular simulation; Adsorptive separation; Noble gases; CoRE COF database; TRIAZINE-BASED FRAMEWORKS; CARBON-DIOXIDE SEPARATION; RETICULAR SYNTHESIS; POROUS MATERIALS; FORCE-FIELD; RARE-GASES; ADSORPTION; XENON; CRYSTALLINE; CO2;
D O I：
10.1016/j.ces.2017.05.004
中图分类号：
TQ [化学工业];
学科分类号：
0817 ;
摘要：
In this work, a computation-ready, experimental covalent organic framework (CoRE COF) database that nearly covers all the existing COFs was constructed and provided, which contains 187 COFs with disorder-free and solvent-free structures. Using the CoRE COF database established, structure-property relationships of COFs for Kr/Ar, Xe/Kr and Rn/Xe separations were studied. The conditions of industrial vacuum (VSA) and pressure swing adsorption (PSA) processes were considered in the computation. Qualitative rules of COFs for noble gas separations were clarified, and structural features of COFs with excellent separation performance were summarized and suggested. In addition, COFs with good separation performance were identified from our database for industrial cyclic process. The knowledge obtained in this work may give guidance for experimental efforts in seeking advanced materials for noble gas separation, and the CoRE COF database will facilitate the fundamental research of COFs as well as the development of novel functional materials toward practical applications. (C) 2017 Elsevier Ltd. All rights reserved.
引用
收藏
页码：456 / 464
页数：9
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