Atomic and molecular adsorption on Rh(111)

Manos Mavrikakis, J. Rempel, Jeffrey Philip Greeley, Lars Bruno Hansen, Jens Kehlet Nørskov

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Abstract

A systematic study of the chemisorption of both atomic (H, O, N, S, C), molecular (N-2, CO, NO), and radical (CH3, OH) species on Rh(111) has been performed. Self-consistent, periodic, density functional theory (DFT-GGA) calculations, using both PW91 and RPBE functionals, have been employed to determine preferred binding sites, detailed chemisorption structures, binding energies, and the effects of surface relaxation for each one of the considered species at a surface coverage of 0.25 ML. The thermochemical results indicate the following order in the binding energies from the least to the most strongly bound: N-2
Original languageEnglish
JournalJournal of Chemical Physics
Volume117
Issue number14
Pages (from-to)6737-6744
ISSN0021-9606
DOIs
Publication statusPublished - 2002

Bibliographical note

Copyright (2002) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Keywords

  • KINETICS
  • CHEMISORPTION
  • TOTAL-ENERGY CALCULATIONS
  • RHODIUM
  • DENSITY-FUNCTIONAL THEORY
  • DISSOCIATION
  • SURFACES
  • SCANNING-TUNNELING-MICROSCOPY
  • NO
  • CORE-LEVEL PHOTOEMISSION

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