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1、Articlepubs.acs.org/JPCCFirst-PrinciplesStudyofLithiumAdsorptionandDiffusiononGraphenewithPointDefects†,‡,§,†Liu-JiangZhou,Z.F.Hou,*andLi-MingWu*†StateKeyLaboratoryofStructuralChemistry,FujianInstituteofResearchontheStructureofMatter,ChineseAcademyofSciences,Fuz
2、hou,Fujian350002,People’sRepublicofChina‡GraduateSchoolofChineseAcademyofSciences,Beijing100039,People’sRepublicofChina§DepartmentofElectronicScience,XiamenUniversity(XMU),Xiamen361005,China*SSupportingInformationABSTRACT:Tounderstandtheeffectofpointdefectsonthe
3、Liadsorptionongraphene,wehavestudiedtheadsorptionanddiffusionoflithiumongraphenewithdivacancyandStone−Walesdefectusingthefirst-principlescalculations.OurresultsshowthatinthepresenceofdivacancyLiadatomenergeticallyprefersthehollowsiteabovethecenterofanoctagonalrin
4、gratherthanthetopsitesofcarbonatomsnexttovacancysite.InthecaseofStone−Walesdefect,Liatomisenergeticallyfavorabletobeadsorbedonthetopsiteofcarbonatominapentagonalringsharedwithtwohexagonalrings,andsuchadsorptionresultsinabuckingofgraphenesheet.FordivacancyandSto
5、ne−Walesdefectsingraphene,theirinteractionswithaLiadatomareattractive,suggestingthatthepresenceofpointdefectswouldenhancetheLiadsorptionongraphene.ThedifferencechargedensityandtheBaderchargeanalysisbothshowthatthereisasignificantchargetransferfromLiadatomtoitnear
6、estneighborcarbonatoms.311.INTRODUCTIONmagneticmoments.Therefore,structuraldefectswouldhaveastronginfluenceontheelectronic,optical,thermal,andWiththedevelopmentofstate-of-the-artenergytechnologies,23mechanicalpropertiesofgraphene.ArecentstudybyDFTtherechargeable
7、lithiumionbatteries(LIBs)arecurrentlythecalculationspredictedthatthepresenceofedgesingraphenepredominantpowersourcesforportableelectronicvehicles,1,2affectsnotonlythereactivityofthecarbonmaterialtowardtheadvancedelectronics,andmiscellaneouspowerdevices.The32adso
8、rptionofLiadatomsbutalsotheirdiffusionproperties.Itmainchallengeinthisfieldistosearchnewmaterialswiththeraisesaquestionwhetherthedefect-inducedlocalizedstateshigherchargecapac
