物理化学学报 >> 2012, Vol. 28 >> Issue (02): 331-337.doi: 10.3866/PKU.WHXB201111021

理论与计算化学 上一篇    下一篇

贵金属原子与点缺陷石墨烯的键增强作用

解鹏洋, 庄桂林, 吕永安, 王建国, 李小年   

  1. 浙江工业大学化学工程与材料学院, 杭州 310014
  • 收稿日期:2011-07-22 修回日期:2011-11-01 发布日期:2012-01-11
  • 通讯作者: 庄桂林, 王建国 E-mail:jgw@zjut.edu.cn; glzhuang@zjut.edu.cn
  • 基金资助:

    国家自然科学基金(20906081)资助项目

Enhanced Bonding between Noble Metal Adatoms and Graphene with Point Defects

XIE Peng-Yang, ZHUANG Gui-Lin, LÜ Yong-An, WANG Jian-Guo, LI Xiao-Nian   

  1. College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310014, P. R. China
  • Received:2011-07-22 Revised:2011-11-01 Published:2012-01-11
  • Contact: ZHUANG Gui-Lin, WANG Jian-Guo E-mail:jgw@zjut.edu.cn; glzhuang@zjut.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20906081).

摘要: 通过密度泛函理论研究了Ag、Au、Pt 原子在完美和点缺陷(包括N掺杂、B掺杂、空位点缺陷)石墨烯上的吸附以及这些体系的界面性质. 研究表明Ag、Au不能在完美的石墨烯上吸附, N、B掺杂增强了三种金属与石墨烯之间的相互作用. 而空位点缺陷诱发三种金属在石墨烯上具有强化学吸附作用. 通过电子结构分析发现, N掺杂增强了Au、Pt 与C形成的共价键, 而Au、Ag与B形成了化学键. 空位点缺陷不仅是金属原子的几何固定点, 同时也增加了金属原子和碳原子之间的成键. 增强贵金属原子和石墨烯相互作用的顺序是: 空位点缺陷>>B掺杂>N掺杂.

关键词: 密度泛函理论, 石墨烯, 金, 铂,

Abstract: The adhesion of Ag, Au, and Pt adatoms on pristine graphene and that containing point defects including N-substitution, B-substitution, and a single vacancy, as well as the interfacial properties of these systems, were investigated using density functional theory. The calculations show that Ag and Au cannot bind to pristine graphene. In contrast, B and N-doping increase the interaction between Ag, Au, or Pt metal adatoms and graphene, while a vacancy defect leads to the strong chemisorption of metal adatoms on graphene. Based on electronic structural analysis, N-doping strengthens the covalent bond between Au or Pt and carbon atoms, while B-doping leads to the formation of a chemical bond between Au or Ag and B. The vacancy defect acts as an anchoring site for metal adatoms and increases the bonding between metal adatoms and carbon atoms. Therefore, three types of point defect can effectively enhance the interaction between noble metal adatoms and graphene in the sequence: vacancy defect>>B-doping>N-doping.

Key words: Density functional theory, Graphene, Au, Pt, Ag

MSC2000: 

  • O641