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学科主题: 物理化学
题名: Theoretical Study of Structure, Stability, and the Hydrolysis Reactions of Small Iridium Oxide Nanoclusters
作者: Zhou, Xin1;  Yang, Jingxiu1, 2;  Li, Can1
通讯作者: 周新
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2012-10-11
DOI: 10.1021/jp3064068
卷: 116, 期:40, 页:9985-9995
收录类别: SCI
文章类型: Article
部门归属: 5
项目归属: 503
产权排名: 1,1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
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.
关键词[WOS]: EFFECTIVE CORE POTENTIALS ;  VISIBLE-LIGHT ;  MOLECULAR CALCULATIONS ;  OXYGEN EVOLUTION ;  PHOTOCATALYTIC ACTIVITY ;  WATER OXIDATION ;  BASIS-SETS ;  CLUSTERS ;  DENSITY ;  DECOMPOSITION
语种: 英语
WOS记录号: WOS:000309648800024
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/117923
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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