Theoretical investigation on RuO2 nanoclusters adsorbed on TiO2 rutile (110) and anatase (101) surfaces
文献类型：期刊论文
| 作者 | Dong, Hao1; Zhang, Lin1; Zhou, Xin2 |
| 刊名 | theoretical chemistry accounts
 |
| 出版日期 | 2014-05-14 |
| 卷号 | 133期号:7 |
| 关键词 | Photocatalysis Cocatalysts Ruthenium oxide clusters Density functional calculations |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical |
| 研究领域[WOS] | chemistry |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000336261000001 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/145664]  |
| 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, 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 |
| 推荐引用方式 GB/T 7714 | 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). |
| APA | Dong, Hao,Zhang, Lin,&Zhou, Xin.(2014).Theoretical investigation on RuO2 nanoclusters adsorbed on TiO2 rutile (110) and anatase (101) surfaces.theoretical chemistry accounts,133(7). |
| MLA | Dong, Hao,et al."Theoretical investigation on RuO2 nanoclusters adsorbed on TiO2 rutile (110) and anatase (101) surfaces".theoretical chemistry accounts 133.7(2014). |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。