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| Influences of MgO(001) and TiO2(101) Supports on the Structures and Properties of Au Nanoclusters | |
| Gao, Jinhua1,2; Ren, Yuehong1,2; Han, Qingzhen1; Wen, Hao1; Jiang, Zhaotan2 | |
| 2020 | |
| Source Publication | CATALYSTS
 |
| Volume | 10Issue:1Pages:11 |
| Abstract | 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. |
| Keyword | Au nanoclusters adsorption binding energy electronic structure catalytic activity |
| DOI | 10.3390/catal10010016 |
| Language | 英语 |
| WOS Keyword | GENERALIZED GRADIENT APPROXIMATION ; ELECTRONIC-STRUCTURE ; CO OXIDATION ; CLUSTERS ; GOLD ; SURFACE ; MORPHOLOGY ; ENERGETICS ; ORIGIN ; CARBON |
| Funding Project | 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 Research Area | Chemistry |
| WOS Subject | Chemistry, Physical |
| Funding Organization | National Key Research and Development Program of China ; National Natural Science Foundation of China ; CAS Informatization Program of the Thirteenth Five-Year Plan |
| WOS ID | WOS:000516825000016 |
| Publisher | MDPI |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/39787 |
| Collection | 中国科学院过程工程研究所 |
| Corresponding Author | Han, Qingzhen; Jiang, Zhaotan |
| Affiliation | 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 |
| Recommended Citation 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. |
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