摘要
Inordertodeepentheunderstandingoftherelationshipbetweenfundamentalproperties（including:microstructureandcomposition）andphotocatalyticperformance,fourbismuthatecompounds,including:LiBiO3,NaBiO3,KBiO3,andAgBiO3,areregardedasresearchexamplesinthepresentwork,becausetheyhaveparticularcrystalstructuresandsimilarcompositions.Usingdensityfunctionaltheorycalculations,theirstructural,electronic,andopticalpropertiesareinvestigatedandcomparedsystematically.Firstofall,thecalculatedresultsofcrystalstructuresandopticalpropertiesareinagreementwithavailablepublishedexperimentaldata.Basedonthecalculatedresults,itisfoundthatthetunneledorlayeredmicro-structuralpropertiesleadtothestrongerinteractionbetweenbismuthandoxygen,andtheweakerinteractionbetweenalkaline-earthmetaland[BiO6]octahedron,resultinginthefeatureofmulti-bandgapsinthecasesofLiBiO3,NaBiO3,andKBiO3.ThisconclusionissupportedbythecaseofAgBiO3,inwhichthefeatureofmulti-bandgapsdisappears,duetothestrongerinteractionbetweenthenoblemetaland[BiO6]octahedron.Thesepropertieshavesignificantadvantagesinthephotocatalyticperformance:absorbinglowenergyphotons,rapidlytransferringenergycarriers.Furthermore,thefeaturesofelectronicstructuresofbismuthatecompoundsarewellreflectedbytheabsorptionspectra,whichcouldbeconfirmedbyexperimentalmeasurementsinpractice.Combinedwiththecalculatedresults,itcouldbeconsideredthatthecrystalstructuresandcompositionsofthephotocatalystdeterminetheelectronicstructuresandopticalproperties,andsubsequentlydeterminethecorrespondingphotocatalyticperformance.Thus,anovelBi-basedphotocatalystdrivenbyvisible-lightcouldbedesignedbyutilizingspecificcompositionstoformfavorableelectronicstructuresorspecificmicro-structurestoformabeneficialchannelforenergycarriers.
出版日期
2016年03月13日（中国期刊网平台首次上网日期，不代表论文的发表时间）
