Theoretical Investigation on Structures, Stabilities, and Hydrolysis Reactions of Small RuO2 Nanoclusters
文献类型：期刊论文
| 作者 | Dong, Hao1; Zan, Zhonghua1; Zhou, Xin2 |
| 刊名 | chinese journal of chemistry
 |
| 出版日期 | 2014-06-01 |
| 卷号 | 32期号:6页码:527-537 |
| 关键词 | density functional calculations ruthenium oxide clusters water oxidation photocatalysis cocatalytsts |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000338041200011 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/145740]  |
| 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.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 |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Dong, Hao,Zan, Zhonghua,&Zhou, Xin.(2014).Theoretical Investigation on Structures, Stabilities, and Hydrolysis Reactions of Small RuO2 Nanoclusters.chinese journal of chemistry,32(6),527-537. |
| MLA | Dong, Hao,et al."Theoretical Investigation on Structures, Stabilities, and Hydrolysis Reactions of Small RuO2 Nanoclusters".chinese journal of chemistry 32.6(2014):527-537. |
入库方式： OAI收割
来源：大连化学物理研究所
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