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题名: Density functional theory study of the energetics, electronic structure, and core-level shifts of NO adsorption on the Pt(111) surface
作者: Zeng, Zhen-Hua2, 3, 4;  Da Silva, Juarez L. F.1;  Deng, Hui-Qiu5;  Li, Wei-Xue2, 3
关键词: adsorption ;  charge exchange ;  core levels ;  density functional theory ;  nitrogen compounds ;  platinum ;  pseudopotential methods ;  vibrational modes ;  work function
刊名: PHYSICAL REVIEW B
发表日期: 2009-05-01
DOI: 10.1103/PhysRevB.79.205413
卷: 79, 期:20
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: In this work, we report a first-principles investigation of the energetics, structures, electronic properties, and core-level shifts of NO adsorption on the Pt(111) surface. Our calculations are based on density functional theory within the framework of the ultrasoft pseudopotential plane-wave and the all-electron projected augmented-wave methods. We found that at 0.25, 0.50, and 0.75 monolayer, NO adsorbs preferentially in the fcc, fcc+top, and fcc+top+hcp sites, respectively. The geometric parameters, adsorption energies, vibrational frequencies, and work-function changes are in good agreement with the experimental data. The interaction between NO and Pt(111) was found to follow a donation-back-donation process, in which the NO sigma states donate electrons to the substrate Pt d states, while the substrate Pt d states back donate to the NO pi states. Though there is an overall net charge transfer from the substrate to the NO adsorbate regardless of the adsorption sites and coverages, the spatial redistribution of the transferred electron is site dependent. The charge accumulation for NO in the top sites occurs closer to the surface than NO in the hollow sites, which results in the reduction of the Pt(111) surface work function for the top NO but an increase for the hollow NO. The core-level shifts of the topmost surface Pt atoms coordinated with top and hollow NO molecules at different coverages are in excellent agreement with experiments. In contrast, the N 1s core-level shifts between top and hollow NO (similar to 0.7 eV) deviated significantly from the zero shift found in experiments. Our analysis indicates that the difference may come from the thermal vibration and rotation of adsorbed NO on the Pt(111) surface.
关键词[WOS]: GENERALIZED-GRADIENT-APPROXIMATION ;  AUGMENTED-WAVE METHOD ;  MINIMUM ENERGY PATHS ;  ELASTIC BAND METHOD ;  MOLECULAR ADSORPTION ;  ORDERED STRUCTURES ;  SITE PREFERENCE ;  METAL-SURFACES ;  SADDLE-POINTS ;  SPIN-DENSITY
语种: 英语
WOS记录号: WOS:000266501500094
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141602
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.Natl Renewable Energy Lab, Golden, CO 80401 USA
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
4.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
5.Hunan Univ, Dept Appl Phys, Changsha 410082, Hunan, Peoples R China

Recommended Citation:
Zeng, Zhen-Hua,Da Silva, Juarez L. F.,Deng, Hui-Qiu,et al. Density functional theory study of the energetics, electronic structure, and core-level shifts of NO adsorption on the Pt(111) surface[J]. PHYSICAL REVIEW B,2009,79(20).
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