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Density functional theory and ab initio molecular dynamics study of NO adsorption on Pd(111) and Pt(111) surfaces
Zeng, Zhen-Hua1,2; Da Silva, Juarez L. F.3; Li, Wei-Xue1,2
Source PublicationPHYSICAL REVIEW B
2010-02-01
DOI10.1103/PhysRevB.81.085408
Volume81Issue:8
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Condensed Matter
WOS Research AreaPhysics
WOS KeywordAUGMENTED-WAVE METHOD ; MINIMUM ENERGY PATHS ; ELASTIC BAND METHOD ; METAL-SURFACES ; SADDLE-POINTS ; DFT ; CHEMISORPTION ; TRANSITION ; STM
AbstractThe 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.
Language英语
WOS IDWOS:000275053300106
Citation statistics
Cited Times:11[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/142077
Collection中国科学院大连化学物理研究所
Affiliation1.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
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).
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