NO adsorption and diffusion on unreconstructed Pt{1 0 0} surface. A density functional theory investigation

Research output: Contribution to journal › Article › Research › peer review

Authors

  • Víctor A. Ranea
  • Edgar A. Bea
  • Eduardo E. Mola
  • Ronald Imbihl

Research Organisations

External Research Organisations

  • Universidad Nacional de La Plata
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Details

Original languageEnglish
Pages (from-to)2663-2669
Number of pages7
JournalSurface science
Volume600
Issue number13
Early online date4 May 2006
Publication statusPublished - 1 Jul 2006

Abstract

Ab initio density functional theory was used to investigate the adsorption and diffusion of a single NO molecule on the unreconstructed Pt{1 0 0}-(1 × 1) surface. To our knowledge this is the first theoretical study of the NO diffusion activation energy on the Pt{1 0 0} surface. The most stable adsorption position for NO corresponds to the bridge site with the axis of the molecule perpendicular to the surface. The bond of the NO molecule to the surface is through the N-atom. We found that there is a low adsorption energy when the NO molecule is bonded through the O-atom and the axis is perpendicular to the surface, for the three high symmetry sites investigated. NO diffusion between bridge-hollow sites, bridge-atop sites, and hollow-atop sites was also investigated. The barrier for NO diffusion is 0.41 eV, which corresponds to the energy difference between the bridge and hollow sites. This value is around 15% of the highest adsorption energy found on this surface. NO stretch frequencies are also calculated for the three high symmetry sites investigated.

Keywords

    Chemisorption, Density functional calculations, Low index single crystal surfaces, Nitrogen oxides, Platinum, Surface diffusion, Surface relaxation and reconstruction

ASJC Scopus subject areas

Cite this

NO adsorption and diffusion on unreconstructed Pt{1 0 0} surface. A density functional theory investigation. / Ranea, Víctor A.; Bea, Edgar A.; Mola, Eduardo E. et al.
In: Surface science, Vol. 600, No. 13, 01.07.2006, p. 2663-2669.

Research output: Contribution to journal › Article › Research › peer review

Ranea VA, Bea EA, Mola EE, Imbihl R. NO adsorption and diffusion on unreconstructed Pt{1 0 0} surface. A density functional theory investigation. Surface science. 2006 Jul 1;600(13):2663-2669. Epub 2006 May 4. doi: 10.1016/j.susc.2006.04.005
Ranea, Víctor A. ; Bea, Edgar A. ; Mola, Eduardo E. et al. / NO adsorption and diffusion on unreconstructed Pt{1 0 0} surface. A density functional theory investigation. In: Surface science. 2006 ; Vol. 600, No. 13. pp. 2663-2669.
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AU - Bea, Edgar A.

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AU - Imbihl, Ronald

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N2 - Ab initio density functional theory was used to investigate the adsorption and diffusion of a single NO molecule on the unreconstructed Pt{1 0 0}-(1 × 1) surface. To our knowledge this is the first theoretical study of the NO diffusion activation energy on the Pt{1 0 0} surface. The most stable adsorption position for NO corresponds to the bridge site with the axis of the molecule perpendicular to the surface. The bond of the NO molecule to the surface is through the N-atom. We found that there is a low adsorption energy when the NO molecule is bonded through the O-atom and the axis is perpendicular to the surface, for the three high symmetry sites investigated. NO diffusion between bridge-hollow sites, bridge-atop sites, and hollow-atop sites was also investigated. The barrier for NO diffusion is 0.41 eV, which corresponds to the energy difference between the bridge and hollow sites. This value is around 15% of the highest adsorption energy found on this surface. NO stretch frequencies are also calculated for the three high symmetry sites investigated.

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