Theoretical Study of Structure, Stability, and the Hydrolysis Reactions of Small Iridium Oxide Nanoclusters

	Theoretical Study of Structure, Stability, and the Hydrolysis Reactions of Small Iridium Oxide Nanoclusters
	Zhou, Xin 1; Yang, Jingxiu 1,2; Li, Can 1
刊名	journal of physical chemistry a
	2012-10-11
卷号	116 期号:40 页码:9985-9995
通讯作者	周新
产权排序	1,1
英文摘要	the geometric structures and relative stabilities of small iridium oxide nanoclusters, irmon (m = 1-5 and n = 1-2m), have been systematically investigated using density functional theory (dft) calculations at the b3lyp level. our results show that the lowest-energy structures of these clusters can be obtained by the sequential oxidation of small "core" iridium clusters. the iridium-monoxide-like clusters have relatively higher stability because of their relatively high binding energy and second difference in energies. on the basis of the optimized lowest-energy structures of neutral and cationic (iro2)(n) (n = 1-5), dft has been used to study the hydrolysis reaction of these clusters with water molecules. the calculated results show that the addition of water molecules to the cationic species is much easier than the neutral ones. the overall hydrolysis reaction energies are more exothermic for the cationic clusters than for the neutral clusters. our calculations indicate that h2o can be more easily split on the cationic iridium oxide clusters than on the neutral clusters.
学科主题	物理化学
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical ; physics, atomic, molecular & chemical
研究领域[WOS]	chemistry ; physics
关键词[WOS]	effective core potentials ; visible-light ; molecular calculations ; oxygen evolution ; photocatalytic activity ; water oxidation ; basis-sets ; clusters ; density ; decomposition
收录类别	SCI
语种	英语
WOS记录号	WOS:000309648800024
公开日期	2013-10-11
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/117923]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.Chinese Acad Sci, Dalian Natl Lab Clean Energy, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Grad Sch, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Zhou, Xin,Yang, Jingxiu,Li, Can. Theoretical Study of Structure, Stability, and the Hydrolysis Reactions of Small Iridium Oxide Nanoclusters[J]. journal of physical chemistry a,2012,116(40):9985-9995.
APA	Zhou, Xin,Yang, Jingxiu,&Li, Can.(2012).Theoretical Study of Structure, Stability, and the Hydrolysis Reactions of Small Iridium Oxide Nanoclusters.journal of physical chemistry a,116(40),9985-9995.
MLA	Zhou, Xin,et al."Theoretical Study of Structure, Stability, and the Hydrolysis Reactions of Small Iridium Oxide Nanoclusters".journal of physical chemistry a 116.40(2012):9985-9995.