Density functional theory and ab initio molecular dynamics study of NO adsorption on Pd(111) and Pt(111) surfaces
文献类型：期刊论文
| 作者 | Zeng, Zhen-Hua1,2; Da Silva, Juarez L. F.3; Li, Wei-Xue1,2 |
| 刊名 | physical review b
 |
| 出版日期 | 2010-02-01 |
| 卷号 | 81期号:8 |
| 英文摘要 | the origin of the unique geometry for nitric oxide (no) adsorption on pd(111) and pt(111) surfaces as well as the effect of temperature were studied by density functional theory calculations and ab initio molecular dynamics at finite temperature. we found that at low coverage, the adsorption geometry is determined by electronic interactions, depending sensitively on the adsorption sites and coverages, and the effect of temperature on geometries is significant. at coverage of 0.25 monolayer (ml), adsorbed no at hollow sites prefer an upright configuration, while no adsorbed at top sites prefer a tilting configuration. with increase in the coverage up to 0.50 ml, the enhanced steric repulsion lead to the tilting of hollow no. we found that the tilting was enhanced by the thermal effects. at coverage of 0.75 ml with p(2 x 2)-3no(fcc+hcp+top) structure, we found that there was no preferential orientation for tilted top no. the interplay of the orbital hybridization, thermal effects, steric repulsion, and their effects on the adsorption geometries were highlighted at the end. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | physics, condensed matter |
| 研究领域[WOS] | physics |
| 关键词[WOS] | augmented-wave method ; minimum energy paths ; elastic band method ; metal-surfaces ; saddle-points ; dft ; chemisorption ; transition ; stm |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000275053300106 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/142077]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China 3.Univ Sao Paulo, Inst Fis Sao Carlos, BR-13560970 Sao Carlos, SP, Brazil |
| 推荐引用方式 GB/T 7714 | Zeng, Zhen-Hua,Da Silva, Juarez L. F.,Li, Wei-Xue. Density functional theory and ab initio molecular dynamics study of NO adsorption on Pd(111) and Pt(111) surfaces[J]. physical review b,2010,81(8). |
| APA | Zeng, Zhen-Hua,Da Silva, Juarez L. F.,&Li, Wei-Xue.(2010).Density functional theory and ab initio molecular dynamics study of NO adsorption on Pd(111) and Pt(111) surfaces.physical review b,81(8). |
| MLA | Zeng, Zhen-Hua,et al."Density functional theory and ab initio molecular dynamics study of NO adsorption on Pd(111) and Pt(111) surfaces".physical review b 81.8(2010). |
入库方式： OAI收割
来源：大连化学物理研究所
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