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Open AccessArticle

First-Principles Investigation of Adsorption of Ag on Defected and Ce-doped Graphene

1
School of Materials Science and Engineering, University of Southwest Petroleum, Chengdu 610500, China
2
State Key Laboratory of Oil and Gas Reservoir Geology and Development Engineering, Southwest Petroleum University, Chengdu 610500, China
*
Authors to whom correspondence should be addressed.
Materials 2019, 12(4), 649; https://doi.org/10.3390/ma12040649
Received: 21 January 2019 / Revised: 12 February 2019 / Accepted: 18 February 2019 / Published: 21 February 2019
(This article belongs to the Special Issue Mechanical and Physical Properties of Metallic Composites)
To enhance the wettability between Ag atoms and graphene of graphene-reinforced silver-based composite filler, the adsorption behavior of Ag atoms on graphene was studied by first-principles calculation. This was based on band structure analysis, both p-type doping and n-type doping form, of the vacancy-defected and Ce-doped graphene. It was verified by the subsequent investigation on the density of states. According to the charge transfer calculation, p-type doping can promote the electron transport ability between Ag atoms and graphene. The adsorption energy and population analysis show that both defect and Ce doping can improve the wettability and stability of the Ag-graphene system. Seen from these theoretical calculations, this study provides useful guidance for the preparation of Ag-graphene composite fillers. View Full-Text
Keywords: first-principles calculation; graphene; Ag adsorption; wettability; defect and Ce doping; Ag-graphene composite filler first-principles calculation; graphene; Ag adsorption; wettability; defect and Ce doping; Ag-graphene composite filler
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MDPI and ACS Style

Fan, Z.; Hu, M.; Liu, J.; Luo, X.; Zhang, K.; Tang, Z. First-Principles Investigation of Adsorption of Ag on Defected and Ce-doped Graphene. Materials 2019, 12, 649.

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