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

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Abstract

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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Acknowledgements

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

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Authors and Affiliations

  1. School of New Energy and Materials, Southwest Petroleum University, Chengdu, 610500, China

    Min Hu, Zhou Fan, Kun Zhang & Yang Wang

  2. State Key Laboratory of Oil and Gas Reservoir Geology and Development Engineering, Southwest Petroleum University, Chengdu, 610500, China

    Jian-yi Liu

  3. Journal Center, Southwest Petroleum University, Chengdu, 610500, China

    Chun-feng Yang

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  1. Min Hu
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  2. Zhou Fan
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  3. Jian-yi Liu
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Correspondence to Zhou Fan.

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Hu, M., Fan, Z., Liu, Jy. et al. Adsorption of Ag on M-doped graphene: First principle calculations. Int J Miner Metall Mater 28, 487–494 (2021). https://doi.org/10.1007/s12613-020-1989-0

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