Adsorption of CH3I on Ag(111) and Ag2O(111) surface: A density functional theory study
文献类型：期刊论文
| 作者 | Zhao, YL ; Chen, ZC; Zhang, P; Shi, WQ; Shi WQ(石伟群); Yang, L; Li, K
|
| 刊名 | CHEMICAL PHYSICS
 |
| 出版日期 | 2018 |
| 卷号 | 513页码:35-40 |
| 关键词 | CH3I molecule Ag(111) Ag2O(111) Surface adsorption DFT calculation |
| ISSN号 | 0301-0104 |
| DOI | 10.1016/j.chemphys.2018.07.002 |
| 文献子类 | Article |
| 英文摘要 | First-principles density functional study has been performed to systematically investigate the adsorption of CH3I on Ag(1 1 1) and Ag2O(1 1 1) surfaces at different coverages. It is found that the adsorption energy of CH 3 I on two surfaces at all sites is coverage-dependent, and the adsorption is thermodynamic favorable. The interaction between CH3I and two surfaces can be mainly attributed to the hybridization of I(p) state and Ag(d) state. For the adsorption of CH3I on Ag(1 1 1) surface, fcc site is the most stable site whether at lower or higher coverage. For AgO2(1 1 1) surface, Ag-CUS site and Ag-CUS(Ag-CUA) site is more favorable at lower and higher coverage, respectively. The large adsorption energy occurred on the adsorption of CH3I on Ag-CUS(Ag-CUA) site is due to the strong interaction between I atom and Ag-CUS atom and the formation of H-O bond according to the LDOS and CDD calculations. |
| 电子版国际标准刊号 | 1873-4421 |
| WOS关键词 | INITIO MOLECULAR-DYNAMICS ; AUGMENTED-WAVE METHOD ; ULTRASOFT PSEUDOPOTENTIALS ; IODINE ; CAPTURE ; CHEMISORPTION ; TRANSITION ; SORBENTS ; REMOVAL ; ANIONS |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000444622300006 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/286359]  |
| 专题 | 高能物理研究所_多学科研究中心 |
| 作者单位 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | Zhao, YL,Chen, ZC,Zhang, P,et al. Adsorption of CH3I on Ag(111) and Ag2O(111) surface: A density functional theory study[J]. CHEMICAL PHYSICS,2018,513:35-40. |
| APA | Zhao, YL.,Chen, ZC.,Zhang, P.,Shi, WQ.,石伟群.,...&Li, K.(2018).Adsorption of CH3I on Ag(111) and Ag2O(111) surface: A density functional theory study.CHEMICAL PHYSICS,513,35-40. |
| MLA | Zhao, YL,et al."Adsorption of CH3I on Ag(111) and Ag2O(111) surface: A density functional theory study".CHEMICAL PHYSICS 513(2018):35-40. |
入库方式： OAI收割
来源：高能物理研究所
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