Surface diffusion potential energy surfaces from first principles: CO chemisorbed on Pt{110}
- 1 December 1999
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 111 (21), 9461-9464
- https://doi.org/10.1063/1.480275
Abstract
Lateral potential energy curves for the chemisorption of CO on Pt{110} (1×1) and (1×2) along different azimuthal directions have been calculated using density functional theory slab calculations. In contrast to the simple models almost universally used, the results along 〈11̄0〉 show that there is a barrier of ∼0.15 eV between bridge and atop sites. Both bridge and atop sites are local minima. Diffusion along 〈100〉 on the (1×1) surface is strongly inhibited by a barrier ⩾1.2 eV. Quasielastic helium atom scattering data require reanalysis in the light of these results. The free energy, determining the most stable site at finite temperatures, includes a significant vibrational entropy term in the atop site.This publication has 30 references indexed in Scilit:
- Lateral potential energy surfaces for molecular chemisorption on metals from experiment and theory: NO on Pt{110}-(1×2)Chemical Physics Letters, 1999
- A high resolution helium atom scattering and far infrared study of the dynamics and the lateral potential energy surface of CO molecules chemisorbed on Cu(001)The Journal of Chemical Physics, 1998
- Ab initio diffusional potential energy surface for CO chemisorption on Pd{110} at high coverage: Coupled translation and rotationThe Journal of Chemical Physics, 1997
- Quasielastic helium atom scattering measurements of microscopic diffusion of CO on the Ni(110) surfaceThe Journal of Chemical Physics, 1996
- High-Resolution Helium Atom Time-of-Flight Spectroscopy of Low-Frequency Vibrations of AdsorbatesChemical Reviews, 1996
- Structure determination of the (1×2) and (1×3) reconstructions of Pt(110) by low-energy electron diffractionPhysical Review B, 1988
- Characterisation of a Low Temperature Surface Phase of CO on Pt{110}Physica Scripta, 1983
- Orientation of chemisorbed species from orthogonal-plane arups: Tilted CO on Pt{110} and upright CO on Pt{111}.Solid State Communications, 1982
- Surface diffusion of adsorbed species: A reviewJournal of Vacuum Science and Technology, 1980
- Chemisorption and surface structural chemistry of carbon monoxide on Pt(110)Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 1976