固态锂电池中正极／电解质界面的密度泛函计算研究_1000027281607911.pdfVIP

第23卷第4期电化学VOl_23No．4

2017年8月JOURNAL0FELECTROCHEMISTRYAug．2017

DOI：10．13208~．electrochem．170142ArticalID：1006-·3471(2017)04--0381-·10

Citethis：Electrochem．2017，23(4)：381—390Http：／／electrochem．xrnu．edu．ca

DensityFunctionalInvestigationonCathode／

ElectrolyteInterfaceinSolid—StateLithiumBatteries

WANGXue—long，XIAORui-juan，XIANGYong2，LIHong，CHENLi—quan

(1．BeijingNationalLaboratoryforCondensedMatterics，InstituteofPhysics，ChineseAcademyof

Sciences，Beijing100190，China；2．SchoolofEnergyScienceandEngineering,Universityof

ElectronicSciencenadTechnologyofChina,Chengdu，611731，China)

Abstract：TherapidlyexpandingapplicationoflithiumionbaRefiesstimulatesresearchinterestinenergystoragedeviceswith

higherenergydensity，beRersafeytandfasterchrage／dischargespeed．All-solid-statelihtiumbatterieshavebeenconsideredas

promisnigcandidatesbecauseoftheirfewersidereactionsandbettersafeytcompraedwithconventionallithimu-ionbatteriesusing

orgnaicliquidelectrolytes．Lookingforwell-matchedelecrtode／elecrtolyteinterfacesisoneofhtekeystoensuringgoodcompre—

hensiveperformanceofsolid．statelihtiumbatteries．Inhtisreport，wihthteaidoffirst-principlessimulations，htelocalstructures，

lihtimuionstransportationpropertiesofelecrtolytesurfacesandcathode／elecrtolyteinterfacesraeinvestigated．The卢-Li3PS4(010)

L／iCoO2(104)nadLi4GeS4(010)L／iCoO2(104)interfacesraeadoptedasmodelsystemstoundersatndthebondinginteractionnadLi+

migrationbarriersatinterfaces．TheabiliytofLimotionisimprovedinpartialdelithiatedsatteforbothsystems，duetothatCo

atomsathteinterfaceinhighoxidizedstateoxidizetheSatomsnearbynadweakenhteP／Ge—Sbond，resultinginl