First-principles study of oxygen adsorbed on Au-doped RuO2(110) surface
文献类型：期刊论文
| 刊名 | 中国物理B:英文版
 |
| 出版日期 | 2019 |
| 卷号 | 028 |
| 关键词 | CO metal oxides density functional theory ruthenium oxide O2 adsoption |
| ISSN号 | 1674-1056 |
| 英文摘要 | Density functional theory calculations are carried out to identify various configurations of oxygen molecules adsorbed on the Au-doped RuO2(110) surface. The binding energy calculations indicate that O2 molecules are chemically adsorbed on the coordinatively unsaturated Ru(Rucus) sites and the bridge oxygen vacancies on the Au sites. Transition state calculations show that O^* can exist on the Rucus site by O2^* dissociation and diffusion. The calculations of the reaction path of CO indicate that the reaction energy barrier of CO adsorbed on Au with lattice oxygen decreases to 0.28 eV and requires less energy than that on the undoped structure. |
| 资助项目 | [Natural Science Foundation of Anhui Province, China] |
| 语种 | 中文 |
| CSCD记录号 | CSCD:6618890 |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/64686]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 推荐引用方式 GB/T 7714 | . First-principles study of oxygen adsorbed on Au-doped RuO2(110) surface[J]. 中国物理B:英文版,2019,028. |
| APA | (2019).First-principles study of oxygen adsorbed on Au-doped RuO2(110) surface.中国物理B:英文版,028. |
| MLA | "First-principles study of oxygen adsorbed on Au-doped RuO2(110) surface".中国物理B:英文版 028(2019). |
入库方式： OAI收割
来源：合肥物质科学研究院
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