Molecular and dissociative O-2 adsorption on the Cu2O(111) surface
文献类型：期刊论文
| 作者 | Yu, Xiaohu; Zhao, Caibin; Zhang, Tianlei; Liu, Zhong |
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2018-08-21 |
| 卷号 | 20期号:31页码:20352-20362 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/c8cp03035a |
| 英文摘要 | The adsorption of O-2 on the Cu2O(111) surface at different coverages has been studied by spin-polarized density functional theory (DFT+ U) calculations and atomic thermodynamics. It has been found that the dissociative O-2 prefers to adsorb on the reconstructed Cu2O(111) surface at low coverages (1/4 to 1 monolayer), while totally dissociative and mixed molecular and dissociative O-2 prefers to adsorb on the reconstructed Cu2O(111) surface thermodynamically at higher coverages (5/4 to 7/4 monolayers). More interesting is that the CuO film can be automatically formed on the Cu2O(111) surface that was induced by the surface reconstruction of the Cu2O(111) surface and adsorption of four dissociative O-2 molecules (1 monolayer), which agrees well with the recent experimental results. Along higher coverages of O-2 adsorption (5/4 to 7/4 monolayers), much stronger surface reconstruction and relaxation was found. The probability distribution of different single-O-2 adsorbed states on the Cu2O(111) surface as a function of temperature was analyzed using a Boltzmann model. The adsorption mechanism of O-2 on the Cu2O(111) surface was analyzed using the phase diagram and compared with other metal oxides. |
| 源URL | [http://ir.isl.ac.cn/handle/363002/34480]  |
| 专题 | 青海盐湖研究所_盐湖资源与化学实验室 |
| 推荐引用方式 GB/T 7714 | Yu, Xiaohu,Zhao, Caibin,Zhang, Tianlei,et al. Molecular and dissociative O-2 adsorption on the Cu2O(111) surface[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2018,20(31):20352-20362. |
| APA | Yu, Xiaohu,Zhao, Caibin,Zhang, Tianlei,&Liu, Zhong.(2018).Molecular and dissociative O-2 adsorption on the Cu2O(111) surface.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20(31),20352-20362. |
| MLA | Yu, Xiaohu,et al."Molecular and dissociative O-2 adsorption on the Cu2O(111) surface".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.31(2018):20352-20362. |
入库方式： OAI收割
来源：青海盐湖研究所
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