When Langmuir is too simple: H-2 dissociation on Pd(111) at high coverage

Nuria Lopez, Zbigniew Lodziana, F. Illas, M. Salmeron

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Abstract

Recent experiments of H-2 adsorption on Pd(111) [T. Mitsui et al., Nature (London) 422, 705 (2003)] have questioned the classical Langmuir picture of second order adsorption kinetics at high surface coverage requiring pairs of empty sites for the dissociative chemisorption. Experiments find that at least three empty sites are needed. Through density functional theory, we find that H-2 dissociation is favored on ensembles of sites that involve a Pd atom with no direct interaction with adsorbed hydrogen. Such active sites are formed by aggregation of at least 3 H-free sites revealing the complex structure of the "active sites."
Original languageEnglish
JournalPhysical Review Letters
Volume93
Issue number14
Pages (from-to)146103
ISSN0031-9007
DOIs
Publication statusPublished - 2004

Bibliographical note

Copyright (2004) American Physical Society.

Keywords

  • EXCHANGE
  • TOTAL-ENERGY CALCULATIONS
  • SOLIDS
  • PALLADIUM
  • HYDROGEN ADSORPTION
  • AUGMENTED-WAVE METHOD
  • STICKING
  • METALS
  • DYNAMICS
  • SURFACES

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