A DFT-BASED ANALYSIS OF ADSORPTION PERFORMANCE OF CU2+ AND ZN2+ ON DEFECTIVE GRAPHENE FOR THE APPLICATION OF POLLUTING METAL IONS TREATMENT

Tao Chen, Libao An, Yan Zhang and Xiaotong Jia
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Tao Chen: College of Mechanical Engineering, North China University of Science and Technology, Tangshan, Hebei 063210, China
Libao An: College of Mechanical Engineering, North China University of Science and Technology, Tangshan, Hebei 063210, China
Yan Zhang: College of Mechanical Engineering, North China University of Science and Technology, Tangshan, Hebei 063210, China
Xiaotong Jia: College of Mechanical Engineering, North China University of Science and Technology, Tangshan, Hebei 063210, China

Surface Review and Letters (SRL), 2021, vol. 28, issue 07, 1-7

Abstract: The density functional theory has been used to study the adsorption performance of polluting Cu2+ and Zn2+ ions on defective graphene. Compared to intrinsic graphene, the adsorption distance between defective graphene and Cu2+/Zn2+ decreases greatly, and the adsorption energy and charge transfer amount increases significantly. The calculation of charge density demonstrates that clear hybridization happens between defective graphene and Cu2+/Zn2+ ions, suggesting the formation of chemical adsorption. The frontier orbit analysis shows that defective graphene has greater electrical sensitivity after adsorbing Cu2+/Zn2+ ions. Therefore, defective graphene could be a potential material for the treatment of contaminating heavy metal ions.

Keywords: Defective graphene; heavy metal ions; adsorption; DFT calculation (search for similar items in EconPapers)
Date: 2021
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DOI: 10.1142/S0218625X2150061X

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