• 文献标题:   Adsorption of Ag on M-doped graphene: First principle calculations
  • 文献类型:   Article
  • 作  者:   HU M, FAN Z, LIU JY, ZHANG K, WANG Y, YANG CF
  • 作者关键词:   graphene, filler, first principle calculation, adsorption characteristic
  • 出版物名称:   INTERNATIONAL JOURNAL OF MINERALS METALLURGY MATERIALS
  • ISSN:   1674-4799 EI 1869-103X
  • 通讯作者地址:  
  • 被引频次:   8
  • DOI:   10.1007/s12613-020-1989-0
  • 出版年:   2021

▎ 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.