Exploring the structure-property relationships of covalent organic frameworks for noble gas separations. (31st August 2017)

• Record Type: Journal Article
• Authors: Tong, Minman; Lan, Youshi; Yang, Qingyuan; Zhong, Chongli
• Is Part Of: Chemical engineering science. Volume 168(2017)
• Page Start: 456
• Page End: 464
• Publication Date: 2017-08-31
• Subjects: Covalent organic frameworks -- Molecular simulation -- Adsorptive separation -- Noble gases -- CoRE COF database; Chemical engineering -- Periodicals; Génie chimique -- Périodiques; Chemical engineering; Periodicals; Electronic journals; 660
• DOI: 10.1016/j.ces.2017.05.004
• Languages: English
• ISSNs: 0009-2509

Abstract

Graphical abstract: Highlights: A CoRE COF database that covers most of synthesized materials was provided. Structure-property relationships of COFs for noble gas separation were revealed. Structural features of COFs with optimal separation properties were suggested. COFs with good separation performance were identified for industrial cyclic process. The CoRE COF database provides a good platform for future study in COF field. Abstract: 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.