Pt Clusters - Interface Interaction And Electronic Structure Of Graphene Composite

In this article,we researched about stability, electronic structure and interfacial interactionof Pt cluster,pure graphene,single-vacancy defect graphene,double-vacancies defectgraphene and their complex by means of the density functional theory.Graphene with defect is less stable then pure graphene.How eVer, it combines withPt clusters or other metal clusters more stablely.As the substrate,it can be suppressed whennano metal clusters aggregate.Compare with SV defect,DV defect is more stable——it haslower formation energy and more difficult migration.The work function and electronic transmission analysis results indicated that the loss offield emission performance and electronic transmission performance could be compensated when Ptclusters insert into the defect.The calculation results of O2-Pt-graphene system indicated that Pt clusters withgraphene substrate can adsorbe O2molecular more firmly. The calculation results of transitionstate indicated that Pt clusters with graphene substrate can catalyze the decomposition reactionof O2molecular.