贵金属原子与点缺陷石墨烯的键增强作用

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．...

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Bibliographic Details
Published in物理化学学报 Vol. 28; no. 2; pp. 331 - 337
Main Author 解鹏洋 庄桂林 吕永安 王建国 李小年
Format Journal Article
LanguageChinese
Published 浙江工业大学化学工程与材料学院,杭州,310014 2012
Subjects
密度泛函理论
石墨烯
金
铂
银
金
铂
密度泛函理论
Au
Pt
Density functionaltheory
Graphene
银
Ag
石墨烯
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Summary: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．
Bibliography:11-1892/06
Density functional theory; Graphene; Au; Pt; Ag
XIE Peng-Yang ZHUANG Gui-Lin LU Yong-An WANG Jian-Guo LI Xiao-Nian （College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310014, P. R. China）
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 ada
ISSN:1000-6818
DOI:10.3866/PKU.WHXB201111021