Citation: XIE Peng-Yang, ZHUANG Gui-Lin, LÜ Yong-An, WANG Jian-Guo, LI Xiao-Nian. Enhanced Bonding between Noble Metal Adatoms and Graphene with Point Defects[J]. Acta Physico-Chimica Sinica, ;2012, 28(02): 331-337. doi: 10.3866/PKU.WHXB201111021 shu

Enhanced Bonding between Noble Metal Adatoms and Graphene with Point Defects

1.
College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310014, P. R. China

Corresponding author: LI Xiao-Nian,
Received Date: 22 July 2011
Available Online: 2 November 2011
Fund Project: 国家自然科学基金(20906081)资助项目 (20906081)

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.
- Density functional theory,
- Graphene,
- Au,
- Pt,
- Ag
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