Enhanced Bonding between Noble Metal Adatoms and Graphene with Point Defects
Enhanced Bonding between Noble Metal Adatoms and Graphene with Point Defects
复制标题
贵金属吸附原子与点缺陷石墨烯之间的增强结合
DOI：
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发表时间：
2012
期刊：
影响因子：
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通讯作者：
Xiao-nian Li
中科院分区：
文献类型：
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作者：
Gui-lin Zhuang;Yong-an Lv;Jian-guo Wang;Xiao-nian Li
用密度泛函理论研究了银、金、铂吸附原子在原始石墨烯上的吸附以及含N-取代、B-取代和单空位等点缺陷的体系的界面性质。计算表明，银、金不能与原始石墨烯结合。相反，B和N掺杂增加了银、金、铂吸附原子与石墨烯的相互作用，而空位缺陷导致金属吸附原子在石墨烯上发生强烈的化学吸附。基于电子结构分析，N掺杂增强了金或铂与碳原子之间的共价键，而B掺杂导致Au或Ag与B之间形成化学键，空位缺陷作为金属吸附原子的锚定位置，增加了金属吸附原子与碳原子之间的成键。因此，三种类型的点缺陷可以有效地增强贵金属吸附原子与石墨烯之间的相互作用，顺序为：空位缺失B掺杂N掺杂。
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 defectB-dopingN-doping.