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Theory of nitride oxide adsorption on transition metal (111) surfaces: a first-principles investigation
Zeng, Zhen-Hua1,2,4; Da Silva, Juarez L. F.3; Li, Wei-Xue1,2
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2010
DOI10.1039/b920857g
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
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
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.
语种英语
WOS记录号WOS:000274920200022
引用统计
被引频次:36[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/142029
专题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
4.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
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GB/T 7714
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.
APA Zeng, Zhen-Hua,Da Silva, Juarez L. F.,&Li, Wei-Xue.(2010).Theory of nitride oxide adsorption on transition metal (111) surfaces: a first-principles investigation.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,12(10),2459-2470.
MLA Zeng, Zhen-Hua,et al."Theory of nitride oxide adsorption on transition metal (111) surfaces: a first-principles investigation".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 12.10(2010):2459-2470.
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