中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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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