Influences of MgO(001) and TiO2(101) Supports on the Structures and Properties of Au Nanoclusters
文献类型：期刊论文
| 作者 | Gao, Jinhua1,2; Ren, Yuehong1,2; Han, Qingzhen1; Wen, Hao1; Jiang, Zhaotan2 |
| 刊名 | CATALYSTS
 |
| 出版日期 | 2020 |
| 卷号 | 10期号:1页码:11 |
| 关键词 | Au nanoclusters adsorption binding energy electronic structure catalytic activity |
| DOI | 10.3390/catal10010016 |
| 英文摘要 | Due to the unique structures, photoelectric properties, good catalytic activity, and broad potential applications, gold nanoclusters (Aun) received extensive attention in catalysis, bioengineering, environmental engineering, and so on. In the present work, the structures and properties of Aun adsorbed on the MgO(001) and TiO2(101) surfaces were investigated by density functional theory. The results showed that the catalytic properties of Aun will be enhanced when Aun is adsorbed on certain supports. Because the difference of the outer electronic structure of metals in supports, the direction of the charge transfer was different, thus inducing the different charge distribution on Aun. When Aun was adsorbed on MgO(001) [TiO2(101)] surface, Aun will have negative [positive] charges and thus higher catalytic activity in oxidation [reduction] reaction. The variation of surface charges caused by the support makes Aun possess different catalytic activity in different systems. Moreover, the electronic structure of the support will make an obvious influence on the s and d density of states of Aun, which should be the intrinsic reason that induces the variations of its structure and properties. These results should be an important theoretical reference for designing Aun as the photocatalyst applied to the different oxidation and reduction reactions. |
| WOS关键词 | GENERALIZED GRADIENT APPROXIMATION ; ELECTRONIC-STRUCTURE ; CO OXIDATION ; CLUSTERS ; GOLD ; SURFACE ; MORPHOLOGY ; ENERGETICS ; ORIGIN ; CARBON |
| 资助项目 | National Key Research and Development Program of China[2017YFC0210304] ; National Natural Science Foundation of China[11774029] ; National Natural Science Foundation of China[11504374] ; CAS Informatization Program of the Thirteenth Five-Year Plan[XXH1350303-103] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000516825000016 |
| 出版者 | MDPI |
| 资助机构 | National Key Research and Development Program of China ; National Natural Science Foundation of China ; CAS Informatization Program of the Thirteenth Five-Year Plan |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/39786]  |
| 专题 | 中国科学院过程工程研究所 |
| 通讯作者 | Han, Qingzhen; Jiang, Zhaotan |
| 作者单位 | 1.Chinese Acad Sci, Inst Proc Engn, Res Dept Environm Technol & Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China 2.Beijing Inst Technol, Sch Phys, Beijing 100081, Peoples R China |
| 推荐引用方式 GB/T 7714 | Gao, Jinhua,Ren, Yuehong,Han, Qingzhen,et al. Influences of MgO(001) and TiO2(101) Supports on the Structures and Properties of Au Nanoclusters[J]. CATALYSTS,2020,10(1):11. |
| APA | Gao, Jinhua,Ren, Yuehong,Han, Qingzhen,Wen, Hao,&Jiang, Zhaotan.(2020).Influences of MgO(001) and TiO2(101) Supports on the Structures and Properties of Au Nanoclusters.CATALYSTS,10(1),11. |
| MLA | Gao, Jinhua,et al."Influences of MgO(001) and TiO2(101) Supports on the Structures and Properties of Au Nanoclusters".CATALYSTS 10.1(2020):11. |
入库方式： OAI收割
来源：过程工程研究所
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