H-2 Oxidation Mediated by Au-1-Doped Vanadium Oxide Cluster Cation AuV2O5+: A Comparative Study with AuCe2O4+

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	H-2 Oxidation Mediated by Au-1-Doped Vanadium Oxide Cluster Cation AuV2O5+: A Comparative Study with AuCe2O4+
	Zhang, Yan 1; Li, Zi-Yu 2; Zhao, Yan-Xia 2; Li, Hai-Fang 2; Ding, Xun-Lei 1; Zhang, Hua-Yong 1; He, Sheng-Gui 2
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2017-06-01
卷号	121 期号:21 页码:4069-4075
英文摘要	To clarify the relationship between the type of the oxide support and the activity of the gold-doped oxide clusters toward H-2 oxidation, a suitable closed-shell system AuV2O5+ is chosen to have a comparative study with AuCe2O4+, the first closed-shell cluster that is reactive toward H-2 oxidation. The reaction of AuV2O5+ with H-2 was characterized by mass spectrometry and density functional theory calculations. The AuV2O5+ cluster is reactive toward H-2 leading to the major product of V2O5H2+ (+ Au), whereas the product of AuV2O4+ (+ H2O) is completely absent in the experiment. This is in sharp contrast with the similar reaction system of AuCe2O4+ with H-2, in which the formation of H2O was experimentally evidenced. Theoretical calculations revealed that the distinct reaction behaviors between AuV2O5+ and AuCe2O4+ can be attributed to the gold-metal bond strength, which plays an important role in anchoring the gold atom. The weaker AuV bond promotes the evaporation of Au, which has a negative effect on the total oxidation of H-2 to H2O. This comparative study provides molecular-level mechanisms to understand the important roles of the goldmetal bond in the oxidation of hydrogen molecule over metal oxide supports.
语种	英语
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/38548]
专题	化学研究所_分子动态与稳态结构实验室
作者单位	1.North China Elect Power Univ, Dept Math & Phys, Beinong Rd 2, Beijing 102206, Peoples R China 2.Chinese Acad Sci, BNLMS, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Yan,Li, Zi-Yu,Zhao, Yan-Xia,et al. H-2 Oxidation Mediated by Au-1-Doped Vanadium Oxide Cluster Cation AuV2O5+: A Comparative Study with AuCe2O4+[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2017,121(21):4069-4075.
APA	Zhang, Yan.,Li, Zi-Yu.,Zhao, Yan-Xia.,Li, Hai-Fang.,Ding, Xun-Lei.,...&He, Sheng-Gui.(2017).H-2 Oxidation Mediated by Au-1-Doped Vanadium Oxide Cluster Cation AuV2O5+: A Comparative Study with AuCe2O4+.JOURNAL OF PHYSICAL CHEMISTRY A,121(21),4069-4075.
MLA	Zhang, Yan,et al."H-2 Oxidation Mediated by Au-1-Doped Vanadium Oxide Cluster Cation AuV2O5+: A Comparative Study with AuCe2O4+".JOURNAL OF PHYSICAL CHEMISTRY A 121.21(2017):4069-4075.