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题名: Theory of nitride oxide adsorption on transition metal (111) surfaces: a first-principles investigation
作者: Zeng, Zhen-Hua1, 2, 4;  Da Silva, Juarez L. F.3;  Li, Wei-Xue1, 2
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2010
DOI: 10.1039/b920857g
卷: 12, 期:10, 页:2459-2470
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: In this work, we report a density functional theory study of nitric oxide (NO) adsorption on close-packed transition metal (TM) Rh(111), Ir(111), Pd(111) and Pt(111) surfaces in terms of adsorption sites, binding mechanism and charge transfer at a coverage of Theta(NO) = 0.25, 0.50, 0.75 monolayer (ML). Based on our study, an unified picture for the interaction between NO and TM(111) and site preference is established, and valuable insights are obtained. At low coverage (0.25 ML), we find that the interaction of NO/TM(111) is determined by an electron donation and back-donation process via the interplay between NO 5 sigma/2 pi* and TM d-bands. The extent of the donation and back-donation depends critically on the coordination number (adsorption sites) and TM d-band filling, and plays an essential role for NO adsorption on TM surfaces. DFT calculations shows that for TMs with high d-band filling such as Pd and Pt, hollow-site NO is energetically the most favorable, and top-site NO prefers to tilt away from the normal direction. While for TMs with low d-band filling (Rh and Ir), top-site NO perpendicular to the surfaces is energetically most favorable. Electronic structure analysis show that irrespective of the TM and adsorption site, there is a net charge transfer from the substrate to the adsorbate due to overwhelming back-donation from the TM substrate to the adsorbed NO molecules. The adsorption-induced change of the work function with respect to bare surfaces and dipole moment is however site dependent, and the work function increases for hollow-site NO, but decreases for top-site NO, because of differences in the charge redistribution. The interplay between the energetics, lateral interaction and charge transfer, which is element dependent, rationalizes the structural evolution of NO adsorption on TM(111) surfaces in the submonolayer regime.
关键词[WOS]: ENERGY-ELECTRON-DIFFRACTION ;  DENSITY-FUNCTIONAL THEORY ;  CLOSE-PACKED TRANSITION ;  AUGMENTED-WAVE METHOD ;  MOLECULAR ADSORPTION ;  CO ADSORPTION ;  NO ADSORPTION ;  PT(111) SURFACE ;  NITROGEN-OXIDES ;  SITE PREFERENCE
语种: 英语
WOS记录号: WOS:000274920200022
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142029
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
4.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China

Recommended Citation:
Zeng, Zhen-Hua,Da Silva, Juarez L. F.,Li, Wei-Xue. Theory of nitride oxide adsorption on transition metal (111) surfaces: a first-principles investigation[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2010,12(10):2459-2470.
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