CAJ | 학술논문

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.空位点缺陷不仪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.
통과밀도범함이론연구료Ag、Au、Pt원자재완미화점결함(포괄N참잡、B참잡、공위점결함)석묵희상적흡부이급저사체계적계면성질,연구표명Ag、Au불능재완미적석묵희상흡부,N、B참잡증강료삼충금속여석묵희지간적상호작용.이공위점결함유발삼충금속재석묵희상구유강화학흡부작용.통과전자결구분석발현,N참잡증강료Au、Pt여C형성적공개건,이Au、Ag여B형성료화학건.공위점결함불의시금속원자적궤하고정점,동시야증가료금속원자화탄원자지간적성건.증강귀금속원자화석묵희상호작용적순서시:공위점결함＞＞B참잡＞N참잡.
The adhesion ofAg,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.