石墨烯和联苯酚在过渡金属表面的吸附特性分析-analysis of adsorption characteristics of graphene and biphenol on transition metal surface.docxVIP

AbstractInrecentyears,withthefastdevelopmentofindustrialscienceandtechnology,solidcatalystsanditscatalyticreactionhavebroughtpeople’shugeinterest.Asthekeypointofheterogeneouscatalysts,adsorptionrevealsavarietyofdevelopment.Ni,Ag,Feandothertransitionmetalshavethecharactersofgoodactivity,selectivityandstabilityforitsuniquedelectronicstructures.TheCarbonadsorptiononsurfacesoftransitionmetalsbyChemicalVaporDeposition(CVD)andgrowthoforganicmoleculesonsurfacesoftransitionmetalsareimportantintheprocess.It’snecessarytostudythiskindofadsorptivesubstancesatmicrolevelforgettingtheinformationofadsorptionanddiffusiondynamicsandthusabetterunderstandingoftheinteractionofadsorptionandsubstratesurface.Wecanalsopredictsomeimportantinformationwhichcannotbemonitoredbyexperiments.Inthispaper,wehaveinvestigatedthegeometrystructureandenergyofthegrapheneadsorbedonNi(111)surfaceusingthefirstprinciplesmethodbasedontheDensityFunctionalTheory(DFT)combinedwithLocalDensityApproximation(LDA),plane-waveultrasoftpseudopotentialsandsupercellmethod.Ourresultsindicatethatthetop-fccisthemoststablestructureamongthestructuresofthegraphene-Ni(111).Thetop-hcpisthesecondone.Inaddition,wehaveadoptedtheMorseandLennard-Jones(L-J)potentialmodelstocalculatetheinteractionforcebetweentwounequalatoms(C1,C2)containedingrapheneandontheNisubstrateandthenfittedthedatabyleastsquaremethod,whichprovidesatheoreticalsupportforunderstandingthegrowthandadsorptionofgrapheneonNi(111)surface.ThefittedMorseandL-Jpotentialisadoptedtostudythedynamicsbehaviorofthegraphene-coveredNi(111)surfacebymoleculardynamicalmethods.Itisindicatedthat，thetop-fccandtop-hcpstructurearealmoststable,whichareinagreementwiththefirstprinciplescalculationmethodandexperimentalresults.Itisalsofoundthattheextendedlineardefectscontainingtwopentagonsandoneoctagonoccuratthegrainboundarybetweenthetop-fccandtop-hcpstructure,whichwereobservedbyLahiriinexperiment.Inaddition,wehavestudiedthe4,4-BiphenolmoleculesandFeatomsadsorption-growingbehaviorsonthesurfaceofAg(