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

Materials

Xia Luo¹  Min Hu¹  Zhou Fan¹  Kun Zhang¹  Zhengchao Tang¹  Jianyi Liu² 

[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

关键词: first-principles calculation;    graphene;    Ag adsorption;    wettability;    defect and Ce doping;    Ag-graphene composite filler;   

DOI  :  10.3390/ma12040649

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown