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题名: Density functional theory and ab initio molecular dynamics study of NO adsorption on Pd(111) and Pt(111) surfaces
作者: Zeng, Zhen-Hua1, 2;  Da Silva, Juarez L. F.3;  Li, Wei-Xue1, 2
刊名: PHYSICAL REVIEW B
发表日期: 2010-02-01
DOI: 10.1103/PhysRevB.81.085408
卷: 81, 期:8
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Condensed Matter
研究领域[WOS]: Physics
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.
关键词[WOS]: AUGMENTED-WAVE METHOD ;  MINIMUM ENERGY PATHS ;  ELASTIC BAND METHOD ;  METAL-SURFACES ;  SADDLE-POINTS ;  DFT ;  CHEMISORPTION ;  TRANSITION ;  STM
语种: 英语
WOS记录号: WOS:000275053300106
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142154
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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).
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