Affiliation:
1. College of Mechanical Engineering, North China University of Science and Technology, Tangshan, Hebei 063210, China
Abstract
The density functional theory has been used to study the adsorption performance of polluting Cu[Formula: see text] and Zn[Formula: see text] ions on defective graphene. Compared to intrinsic graphene, the adsorption distance between defective graphene and Cu[Formula: see text]/Zn[Formula: see text] 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 Cu[Formula: see text]/Zn[Formula: see text] ions, suggesting the formation of chemical adsorption. The frontier orbit analysis shows that defective graphene has greater electrical sensitivity after adsorbing Cu[Formula: see text]/Zn[Formula: see text] ions. Therefore, defective graphene could be a potential material for the treatment of contaminating heavy metal ions.
Funder
National Natural Science Foundation of China
Publisher
World Scientific Pub Co Pte Lt
Subject
Materials Chemistry,Surfaces, Coatings and Films,Surfaces and Interfaces,Condensed Matter Physics
Cited by
1 articles.
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