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

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  • Available online: 11 February 2020
  • Graphene is an ideal reinforcing phase for high-performance composite filler, which is of great theoretical and practical significance for improving the wettability and reliability of filler. However, the poor adsorption characteristic between graphene and silver base filler seriously affects the application of graphene-filler in the brazing field. It is a great challenge to improve the adsorption characteristic between graphene and silver base filler. To solve this issue, we studied the adsorption characteristic between graphene and silver with first principle calculation. The effects of Ga, Mo, and W on the adsorption properties of graphene were explored furtherly. There are three possible adsorbed sites, including the hollow site (H); the bridge site (B) and the top site (T). Our research found that the top site is the most preferentially adsorbed site for Ag atom, and there is a strong interaction between graphene and Ag atom due to the doped of metal elements. The doped of metal elements enhances local hybridization between C or metal atoms and Ag. Furthermore, compared with other doped structures (Ga and Mo), W atom doped is not only the most stable adsorption structure but also can improve the effectively adsorption characteristic performance between graphene and Ag.
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  • This work was supported by the Extracurricular Open Experiment of Southwest Petroleum University (No.KSZ18513) and the Key Project of National Natural Science Foundation of China (No.51474181).

     

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

  • Corresponding author:

    Zhou Fan    E-mail: fanzhou505@163.com

  • 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.
  • 3) Journal Center, University of Southwest Petroleum, Chengdu 610500, China

Abstract: Graphene is an ideal reinforcing phase for high-performance composite filler, which is of great theoretical and practical significance for improving the wettability and reliability of filler. However, the poor adsorption characteristic between graphene and silver base filler seriously affects the application of graphene-filler in the brazing field. It is a great challenge to improve the adsorption characteristic between graphene and silver base filler. To solve this issue, we studied the adsorption characteristic between graphene and silver with first principle calculation. The effects of Ga, Mo, and W on the adsorption properties of graphene were explored furtherly. There are three possible adsorbed sites, including the hollow site (H); the bridge site (B) and the top site (T). Our research found that the top site is the most preferentially adsorbed site for Ag atom, and there is a strong interaction between graphene and Ag atom due to the doped of metal elements. The doped of metal elements enhances local hybridization between C or metal atoms and Ag. Furthermore, compared with other doped structures (Ga and Mo), W atom doped is not only the most stable adsorption structure but also can improve the effectively adsorption characteristic performance between graphene and Ag.

Acknowledgements  This work was supported by the Extracurricular Open Experiment of Southwest Petroleum University (No.KSZ18513) and the Key Project of National Natural Science Foundation of China (No.51474181).
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