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dc.contributor.author夏文生
dc.contributor.author张达
dc.contributor.author翁维正
dc.contributor.author万惠霖
dc.date.accessioned2016-05-17T02:53:01Z
dc.date.available2016-05-17T02:53:01Z
dc.date.issued2013-11-20
dc.identifier.citation催化学报,2013,34:186-193
dc.identifier.issn0253-9837
dc.identifier.otherCHUA201311025
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/106747
dc.description.abstract采用密度泛函理论方法考察了lA-O团簇上超氧物种与过氧物种间转化的连接途径.单重态下,团簇上单个超氧物种可通过一系列臭氧物种转化为过氧物种,且转化能垒较高;三重态下,单个超氧物种则并无与过氧物种间连接的途径.然而,lA-O团簇上两超氧物种间的相互作用及其转化也具单重态和三重态两条途径.三重态下,超氧物种可很容易地转化为过氧物种(O2+O2O22+O2),超氧物种与过氧物种处于快速的交换状态之中;单重态下,超氧物种转化为过氧物种则需较高的活化能垒,表明在单重态下这些氧物种具有较高的稳定性.
dc.description.abstractDensity functional theory calculations were used to investigate the connection between superoxide and peroxide species on La-O clusters.In the singlet state,a superoxide species can transition into a peroxide species by moving through a substantial energy barrier via a series of ozonides.In the triplet state,there is no connection between the two species,although there are two paths(singlet and triplet) that allow the interaction and subsequent transformation of two superoxide molecules on a La-O cluster.The superoxide species readily transitions to a peroxide species through a triplet pathway(O2–+ O2– O22– + O2),in which the superoxide species undergoes rapid exchange with the peroxide.In the singlet path,however,the superoxide species must move through a pronounced energy barrier to change into a peroxide species,demonstrating that these oxygen species are high- ly stable in the singlet state.
dc.description.sponsorshipsupportedbytheNationalBasicResearchProgramofChina(973Program;2010CB732303); theNationalNaturalScienceFoundationofChina(21033006;21373169;20373054); theProgramforChangjiangScholarsandInnovativeResearchTeamintheUniversity(IRT1036)~~
dc.language.isozh_CN
dc.subject
dc.subject超氧
dc.subject过氧
dc.subject氧化镧
dc.subject密度泛函理论
dc.subjectOxygen
dc.subjectSuperoxide
dc.subjectPeroxide
dc.subjectLanthanide oxide
dc.subjectDensity functional theory
dc.titleLa-O小团簇上超氧物种与过氧物种间的连接途径(英文)
dc.title.alternativePathways between superoxide and peroxide species on small La-O clusters
dc.typeArticle


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