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题名: Theoretical investigation on RuO2 nanoclusters adsorbed on TiO2 rutile (110) and anatase (101) surfaces
作者: Dong, Hao1;  Zhang, Lin1;  Zhou, Xin2
关键词: Photocatalysis ;  Cocatalysts ;  Ruthenium oxide clusters ;  Density functional calculations
刊名: THEORETICAL CHEMISTRY ACCOUNTS
发表日期: 2014-05-14
DOI: 10.1007/s00214-014-1496-3
卷: 133, 期:7
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: It is fundamental to uncover adsorption properties of metal oxide nanoclusters as cocatalysts on semiconductor surface and charge transfer mechanisms at the interface to understand experimentally observed improvement of photocatalytic activity. This work presents first-principle calculation on RuO2 nanoclusters as an example of cocatalysts adsorbed at rutile TiO2 (110) and anatase TiO2 (101) surfaces, determines the most stable adsorption configurations and elucidates the binding nature of ruthenium oxide clusters on TiO2 surfaces. Our results demonstrate that, for the same cluster size, adsorption energy of RuO2 cluster on rutile surface is larger than that on anatase surface due to more interfacial bonds formed between cluster and surface. The adsorption of RuO2 clusters on rutile (110) surface rather than anatase (101) surface brings noticeable contributions of cluster-related states in the top of valence bands. Upon light irradiation, electron transfer from ruthenium oxide cluster to surface increases the possibility of spatially separating photoinduced electron and hole, which is beneficial to the enhancement of photocatalytic activity. The present study may be helpful for understanding the enhanced photocatalytic activity by loading appropriate cocatalysts on the surface of semiconductor.
关键词[WOS]: TOTAL-ENERGY CALCULATIONS ;  VISIBLE-LIGHT ABSORPTION ;  SILICON-OXIDE CLUSTERS ;  AUGMENTED-WAVE METHOD ;  TITANIUM-DIOXIDE ;  PHOTOCATALYTIC ACTIVITY ;  ELECTRONIC-STRUCTURE ;  D(10) CONFIGURATION ;  WATER DECOMPOSITION ;  CHARGE SEPARATION
语种: 英语
WOS记录号: WOS:000336261000001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145664
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, Sch Chem & Chem Engn, Inst Chem Functionalized Mat, Dalian 116029, Liaoning, Peoples R China
2.Chinese Acad Sci, Dalian Natl Lab Clean Energy, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Liaoning, Peoples R China

Recommended Citation:
Dong, Hao,Zhang, Lin,Zhou, Xin. Theoretical investigation on RuO2 nanoclusters adsorbed on TiO2 rutile (110) and anatase (101) surfaces[J]. THEORETICAL CHEMISTRY ACCOUNTS,2014,133(7).
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