银在缺陷和铈掺杂石墨烯上吸附的第一性原理研究

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

作者信息

Fan Zhou, Hu Min, Liu Jianyi, Luo Xia, Zhang Kun, Tang Zhengchao

机构信息

School of Materials Science and Engineering, University of Southwest Petroleum, Chengdu 610500, China.

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

出版信息

Materials (Basel). 2019 Feb 21;12(4):649. doi: 10.3390/ma12040649.

DOI:10.3390/ma12040649

PMID:30795526

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6416613/

Abstract

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.

摘要

为提高石墨烯增强银基复合填料中银原子与石墨烯之间的润湿性，采用第一性原理计算研究了银原子在石墨烯上的吸附行为。这是基于对空位缺陷和铈掺杂石墨烯的能带结构分析，包括p型掺杂和n型掺杂形式。随后通过对态密度的研究进行了验证。根据电荷转移计算，p型掺杂可以促进银原子与石墨烯之间的电子传输能力。吸附能和布居分析表明，缺陷和铈掺杂都可以提高银-石墨烯体系的润湿性和稳定性。从这些理论计算可以看出，本研究为银-石墨烯复合填料的制备提供了有益的指导。