Ab initio diffusional potential energy surface for CO chemisorption on Pd{110} at high coverage: Coupled translation and rotation

P Hu*, DA King, S Crampin, MH Lee, MC Payne

*Corresponding author for this work

Research output: Contribution to journalArticle

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Abstract

The ground state potential energy surface for CO chemisorption across Pd{110} has been calculated using density functional theory with gradient corrections at monolayer coverage. The most stable site corresponds well with the experimental adsorption heat, and it is found that the strength of binding to sites is in the following order: pseudo-short-bridge>atop>long-bridge>hollow. Pathways and transition states for CO surface diffusion, involving a correlation between translation and orientation, are proposed and discussed. (C) 1997 American Institute of Physics.

Original languageEnglish
Pages (from-to)8103-8109
Number of pages7
JournalJournal of Chemical Physics
Volume107
Issue number19
Publication statusPublished - 15 Nov 1997

Keywords

  • DENSITY-FUNCTIONAL THEORY
  • HELIUM ATOM SCATTERING
  • GRADIENT CORRECTIONS
  • MOLECULAR-DYNAMICS
  • VIBRATIONAL-MODES
  • ADSORBATE
  • DIFFRACTION
  • PSEUDOPOTENTIALS
  • RECONSTRUCTION
  • ADSORPTION

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