Properties of Metal-Doped Covalent Organic Frameworks and Their Interactions with Sulfur Dioxide
Joint Authors
Wang, Ju
Wang, Jia
Zhuang, Wenchang
Shi, Xiaoqin
Du, Xihua
Source
Issue
Vol. 2018, Issue 2018 (31 Dec. 2018), pp.1-8, 8 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2018-07-11
Country of Publication
Egypt
No. of Pages
8
Main Subjects
Abstract EN
Covalent organic frameworks are unique for their highly open architecture and attractive for use as promising gas adsorption and storage carriers.
In this work, density functional theory calculations have been performed to investigate the properties of metal-doped covalent organic frameworks and their interactions with the SO2 gas molecule.
It is found that a single metal atom (including Li, Na, K, and Sc) doped at the top of phenyls within the tetra(4-dihydroxyborylphenyl) silane (TBPS) building block of covalent organic frameworks can easily lose its valence electrons and can be positively charged.
The SO2 gas molecule could be stably absorbed onto the metal-doped covalent organic frameworks.
The absorbed SO2 molecule interacts with Li, Na, K, and Sc metal-doped covalent organic frameworks by the dominant donor-acceptor delocalization between 1-center lone pair of an oxygen atom within SO2 and 1-center non-Lewis lone pairs of the doped metal atom.
American Psychological Association (APA)
Wang, Ju& Wang, Jia& Zhuang, Wenchang& Shi, Xiaoqin& Du, Xihua. 2018. Properties of Metal-Doped Covalent Organic Frameworks and Their Interactions with Sulfur Dioxide. Journal of Chemistry،Vol. 2018, no. 2018, pp.1-8.
https://search.emarefa.net/detail/BIM-1182724
Modern Language Association (MLA)
Wang, Ju…[et al.]. Properties of Metal-Doped Covalent Organic Frameworks and Their Interactions with Sulfur Dioxide. Journal of Chemistry No. 2018 (2018), pp.1-8.
https://search.emarefa.net/detail/BIM-1182724
American Medical Association (AMA)
Wang, Ju& Wang, Jia& Zhuang, Wenchang& Shi, Xiaoqin& Du, Xihua. Properties of Metal-Doped Covalent Organic Frameworks and Their Interactions with Sulfur Dioxide. Journal of Chemistry. 2018. Vol. 2018, no. 2018, pp.1-8.
https://search.emarefa.net/detail/BIM-1182724
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1182724