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题名: Theoretical Investigation on Structures, Stabilities, and Hydrolysis Reactions of Small RuO2 Nanoclusters
作者: Dong, Hao1;  Zan, Zhonghua1;  Zhou, Xin2
关键词: density functional calculations ;  ruthenium oxide clusters ;  water oxidation ;  photocatalysis ;  cocatalytsts
刊名: CHINESE JOURNAL OF CHEMISTRY
发表日期: 2014-06-01
DOI: 10.1002/cjoc.201300912
卷: 32, 期:6, 页:527-537
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: The geometric structures and relative stabilities of both neutral and ionic (RuO2)(n) (n=1-5) nanoclusters have been systematically investigated using density functional theory calculations. Differently from the crystal structure, ruthenium tends to adopt a 4-fold coordination with either terminal Ru=O or bridging Ru-O bonds in gas phase clusters. Our calculations show that three-dimensional compact structures are more preferred with the increase of the cluster size. For the low-lying (RuO2) n clusters, the cluster formation energy per RuO2 unit and the electron affinity are found to increase whereas the ionization potential is computed to decrease with the cluster size. Based on the optimized lower-energy structures of neutral and cationic (RuO2) n (n=1-5), the hydrolysis reactions of these clusters with water molecules have been further explored. The calculated results indicate that the adsorption 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 thermodynamically, H2O can be more easily split on the cationic ruthenium oxide clusters than on the neutral clusters.
关键词[WOS]: EFFECTIVE CORE POTENTIALS ;  MOLECULAR CALCULATIONS ;  OXYGEN EVOLUTION ;  VISIBLE-LIGHT ;  PHOTOCATALYTIC ACTIVITY ;  D(10) CONFIGURATION ;  WATER DECOMPOSITION ;  N=1-4 CLUSTERS ;  OXIDE CLUSTERS ;  BASIS-SETS
语种: 英语
WOS记录号: WOS:000338041200011
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145740
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.Liaoning Normal Univ, Inst Chem Functionalized Mat, Sch Chem & Chem Engn, Dalian 116029, Liaoning, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian Natl Lab Clean Energy, Dalian 116023, Liaoning, Peoples R China

Recommended Citation:
Dong, Hao,Zan, Zhonghua,Zhou, Xin. Theoretical Investigation on Structures, Stabilities, and Hydrolysis Reactions of Small RuO2 Nanoclusters[J]. CHINESE JOURNAL OF CHEMISTRY,2014,32(6):527-537.
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