ORBITAL MIXING IN CO CHEMISORPTION ON TRANSITION-METAL SURFACES

P HU, DA KING, MH LEE, MC PAYNE

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Abstract

The chemisorption of CO on metal surfaces is widely accepted as a model for understanding chemical bonding between molecules and solid surfaces, but is nevertheless still a controversial subject. Ab initio total energy calculations using density functional theory with gradient corrections for CO chemisorption on an extended Pd{110} slab yield good agreement with experimental adsorption energies. Examination of the spatial distribution of individual Bloch states demonstrates that the conventional model for CO chemisorption involving charge donation from CO 5 sigma states to metal states and back-donation from metal states into CO 2 pi states is too simplistic, but the computational results provide direct insight into the chemical bonding within the framework of orbital mixing (or hybridisation). The results provide a sound basis for understanding the bonding between molecules and metal surfaces.

Original languageEnglish
Pages (from-to)73-78
Number of pages6
JournalChemical Physics Letters
Volume246
Issue number1-2
Publication statusPublished - 17 Nov 1995

Keywords

  • DENSITY-FUNCTIONAL THEORY
  • CARBON-MONOXIDE
  • MOLECULAR-DYNAMICS
  • RECONSTRUCTION
  • PD(111)

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