CO oxidation on Pt(111): An ab initio density functional theory study

A Alavi*, PJ Hu, T Deutsch, PL Silvestrelli, J Hutter

*Corresponding author for this work

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542 Citations (Scopus)

Abstract

CO oxidation on Pt(111) is studied with ab initio density functional theory. The low energy pathway and transition state for the reaction are identified. The key event is the breaking of an O-metal bond prior to the formation of a chemisorbed CO2 molecule. The pathway can be rationalized in terms of competition of the O and C atoms for bonding with the underlying surface, and the predominant energetic barrier is the strength of the O-metal bond.

Original languageEnglish
Pages (from-to)3650-3653
Number of pages4
JournalPhysical Review Letters
Volume80
Issue number16
Publication statusPublished - 20 Apr 1998

Keywords

  • ELECTRON-GAS
  • SURFACES
  • APPROXIMATION
  • CHEMISORPTION
  • DYNAMICS
  • ENERGY

Cite this

Alavi, A., Hu, PJ., Deutsch, T., Silvestrelli, PL., & Hutter, J. (1998). CO oxidation on Pt(111): An ab initio density functional theory study. Physical Review Letters, 80(16), 3650-3653.