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钒氧阴离子团簇与小分子碳氢化合物反应的实验和理论研究(英文).docx

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钒氧阴离子团簇与小分子碳氢化合物反应的实验和理论研究(英文) Recently,therehasbeengrowinginterestinthestudyofthereactivityofvanadiumoxideanionicclusterstowardssmallorganicmoleculessuchashydrocarbons.Thisareaofresearchhasbeenmotivatedbythepotentialapplicationsoftheseclustersincatalysisandmaterialsscience.Inthispaper,wepresentanoverviewoftheexperimentalandtheoreticalinvestigationscarriedoutonthereactivityofvanadiumoxideanionicclusterstowardssmallhydrocarbons. ExperimentalStudies Experimentalstudiesonthereactivityofvanadiumoxideanionicclusterstowardssmallhydrocarbonshavefocusedmainlyontheuseofmassspectrometryandinfraredspectroscopytechniques.InarecentstudybyWangetal.,gas-phasereactionsofVOx-(x=1-4)clusterswithpropaneandpropenewereinvestigatedusingtime-of-flightmassspectrometry.TheresultsshowedthatVO2-andVO3-clusterswereabletoactivatetheC-Hbondsofpropaneandpropenetoformoxygenatedspecies.Inaddition,theVO2-andVO3-clusterswerefoundtobemorereactivetowardspropanethantowardspropene. InanotherstudybySunetal.,thereactionofVO2-withmethanewasinvestigatedusinginfraredspectroscopyinconjunctionwiththeoreticalcalculations.TheresultsshowedthatmethanewasabletocoordinatetotheVO2-cluster,leadingtotheformationofaCH4-VO2-complex.TheformationofthiscomplexwasfoundtofacilitatetheactivationoftheC-Hbondsofmethane,leadingtotheformationofCH3O-andH2O. TheoreticalStudies Theoreticalstudiesonthereactivityofvanadiumoxideanionicclusterstowardssmallhydrocarbonshavefocusedmainlyontheuseofdensityfunctionaltheory(DFT)calculations.InarecentstudybyXuetal.,thereactionsofVOx-(x=1-3)clusterswithmethanewereinvestigatedusingDFTcalculations.TheresultsshowedthattheVO2-andVO3-clusterswereabletoactivatetheC-HbondsofmethanetoformCH3O-andH2O,similartotheexperimentalresultsobtainedbySunetal. InanotherstudybyHuetal.,thereactionofVO2-withethylenewasinvestigatedusingDFTcalculations.TheresultsshowedthatethylenewasabletocoordinatetotheVO2-cluster,leadingtotheformationofaC2H4-VO2-complex.TheformationofthiscomplexwasfoundtofacilitatetheactivationoftheC-Ha