Adsorption of Ag on M-doped graphene: First principle calculations

Min Hu¹，Zhou Fan¹，Jian-yi Liu²，Kun Zhang¹，Yang Wang¹，Chun-feng Yang³

1. School of New Energy and Materials, Southwest Petroleum University2. State Key Laboratory of Oil and Gas Reservoir Geology and Development Engineering, Southwest Petroleum University3. Journal Center, Southwest Petroleum University

摘 要：Graphene is an ideal reinforcing phase for a high-performance composite filler, which is of great theoretical and practical significance for improving the wettability and reliability of the filler. However, the poor adsorption characteristics between graphene and the silver base filler significantly affect the application of graphene filler in the brazing field. It is a great challenge to improve the adsorption characteristics between a graphene and silver base filler. To solve this issue, the adsorption characteristic between graphene and silver was studied with first principle calculation. The effects of Ga, Mo, and W on the adsorption properties of graphene were explored. There are three possible adsorbed sites, the hollow site（H）, the bridge site（B）, and the top site（T）. Based on this research, the top site is the most preferentially adsorbed site for Ag atoms, and there is a strong interaction between graphene and Ag atoms. Metal element doping enhances local hybridization between C or metal atoms and Ag. Furthermore, compared with other doped structures（Ga and Mo）, W atom doping is the most stable adsorption structure and can also improve effective adsorption characteristic performance between graphene and Ag.

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