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Indexed by:Journal Papers

Date of Publication:2019-12-01

Journal:COMPUTATIONAL MATERIALS SCIENCE

Included Journals:EI、SCIE

Volume:170

ISSN No.:0927-0256

Key Words:Density functional tight-binding calculations; Conjugated microporous polymer; Volatile organic compounds; Physisorption; Electronic properties

Abstract:Conjugated microporous polymer (CMP) nanosheet containing alternative phenylene and ethynylene units were investigated computationally as efficient adsorbent materials for volatile organic compounds (VOCs) capture. The binding mechanism and electronic structures of the CMP-VOCs complexes were studied by the densityfunctional tight-binding method augmented with a van der Waals R-6 dispersion term. The acetic acid, acetone, ethanol, ethylacetate, and hexane molecules are considered as representative VOC molecules. We show that the VOC molecules could spontaneously adsorb to the CMP surface through H...pi stacking at physisorption distances. For the CMP sheet, the phenylene moiety in the node demonstrates the strongest binding to organic molecules than the linker alkyne and the 6-member-ring regions. The number and the direction of the H atoms play important role in the CMP-VOCs binding. The average adsorption energies for different VOCs molecules are calculated to be - 14 similar to - 37 kJ/mol, demonstrating the feasibility and reliability of VOCs capture via CMP sheet. Our results might shed light on the development of novel carbon-based adsorbents for VOCs capture and removal.