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Density functional theory study of the energetics, electronic structure, and core-level shifts of NO adsorption on the Pt(111) surface
Zeng, Zhen-Hua2,3,4; Da Silva, Juarez L. F.1; Deng, Hui-Qiu5; Li, Wei-Xue2,3
KeywordAdsorption Charge Exchange Core Levels Density Functional Theory Nitrogen Compounds Platinum Pseudopotential Methods Vibrational Modes Work Function
Source PublicationPHYSICAL REVIEW B
2009-05-01
DOI10.1103/PhysRevB.79.205413
Volume79Issue:20
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Condensed Matter
WOS Research AreaPhysics
WOS KeywordGENERALIZED-GRADIENT-APPROXIMATION ; AUGMENTED-WAVE METHOD ; MINIMUM ENERGY PATHS ; ELASTIC BAND METHOD ; MOLECULAR ADSORPTION ; ORDERED STRUCTURES ; SITE PREFERENCE ; METAL-SURFACES ; SADDLE-POINTS ; SPIN-DENSITY
AbstractIn 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.
Language英语
WOS IDWOS:000266501500094
Citation statistics
Cited Times:38[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/141602
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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).
APA Zeng, Zhen-Hua,Da Silva, Juarez L. F.,Deng, Hui-Qiu,&Li, Wei-Xue.(2009).Density functional theory study of the energetics, electronic structure, and core-level shifts of NO adsorption on the Pt(111) surface.PHYSICAL REVIEW B,79(20).
MLA Zeng, Zhen-Hua,et al."Density functional theory study of the energetics, electronic structure, and core-level shifts of NO adsorption on the Pt(111) surface".PHYSICAL REVIEW B 79.20(2009).
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