First-principles study on the geometry and stability of CO and hydrogen coadsorption on the Ni(111)2x2 surface
文献类型：期刊论文
| 作者 | L. Xu ; H. Y. Xiao ; X. T. Zu |
| 刊名 | Chemical Physics
 |
| 出版日期 | 2006 |
| 卷号 | 323期号:2-3页码:334-340 |
| 关键词 | first-principles study CO hydrogen coadsorption Ni(111) density-functional theory reflection-absorption spectroscopy x-ray-diffraction carbon-monoxide chemisorbed co ni(111)-c(4x2)-2co structure atmospheric-pressure vibrational-spectra adsorption sites ni(110) |
| ISSN号 | 0301-0104 |
| 中文摘要 | Periodic, self-consistent, density functional theory (GGA-PW91) calculations are performed for hydrogen and carbon monoxide coadsorption on Ni(111). It was found that the hollow sites are energetically preferred in pure H/CO adsorption system. In the coadsorbed phase, the best-fit geometry is that CO molecule sits in hcp hollow and hydrogen atom occupies fcc site. The adsorption states and the optimized geometries are found to be in excellent agreement with experimental results. In coadsorption system, the calculations show a blue shift of 36 cm(-1) relative to the pure CO adsorption phase for the CO stretching frequency. The calculated Ni-C stretching frequency shift directions in Ni(111) and Ni(100) are reversed. The Density of State (DOS) analysis has shown that there is charge redistribution in coadsorption system upon hydrogen adsorption on the CO/Ni(111) surface. (c) 2005 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34628]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | L. Xu,H. Y. Xiao,X. T. Zu. First-principles study on the geometry and stability of CO and hydrogen coadsorption on the Ni(111)2x2 surface[J]. Chemical Physics,2006,323(2-3):334-340. |
| APA | L. Xu,H. Y. Xiao,&X. T. Zu.(2006).First-principles study on the geometry and stability of CO and hydrogen coadsorption on the Ni(111)2x2 surface.Chemical Physics,323(2-3),334-340. |
| MLA | L. Xu,et al."First-principles study on the geometry and stability of CO and hydrogen coadsorption on the Ni(111)2x2 surface".Chemical Physics 323.2-3(2006):334-340. |
入库方式： OAI收割
来源：金属研究所
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