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Theoretical Investigation on Structures, Stabilities, and Hydrolysis Reactions of Small RuO2 Nanoclusters
Dong, Hao1; Zan, Zhonghua1; Zhou, Xin2
KeywordDensity Functional Calculations Ruthenium Oxide Clusters Water Oxidation Photocatalysis Cocatalytsts
Source PublicationCHINESE JOURNAL OF CHEMISTRY
2014-06-01
DOI10.1002/cjoc.201300912
Volume32Issue:6Pages:527-537
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordEFFECTIVE CORE POTENTIALS ; MOLECULAR CALCULATIONS ; OXYGEN EVOLUTION ; VISIBLE-LIGHT ; PHOTOCATALYTIC ACTIVITY ; D(10) CONFIGURATION ; WATER DECOMPOSITION ; N=1-4 CLUSTERS ; OXIDE CLUSTERS ; BASIS-SETS
AbstractThe 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.
Language英语
WOS IDWOS:000338041200011
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/145740
Collection中国科学院大连化学物理研究所
Affiliation1.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
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.
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