Affiliation:
1. School of Chemistry and Chemical Engineering, Xuzhou University of Technology, Xuzhou 221018, China
2. School of Public Health, Taishan Medical University, Taian 271016, China
Abstract
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.
Funder
National Natural Science Foundation of China
Cited by
8 articles.
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