Alkali promotion of N-2 dissociation over Ru(0001)

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Abstract

Using self-consistent density functional calculations, we show that adsorbed Na and Cs lower the barrier for dissociation of N2 on Ru(0001). Since N2 dissociation is a crucial step in the ammonia synthesis reaction, we explain in this way the experimental observation that alkali metals promote the ammonia synthesis reaction over Ru catalysts. We also show that the origin of this effect is predominantly a direct electrostatic attraction between the adsorbed alkali atoms and the dissociating molecule.
Original languageEnglish
JournalPhysical Review Letters
Volume80
Issue number19
Pages (from-to)4333-4339
ISSN0031-9007
DOIs
Publication statusPublished - 1998

Bibliographical note

Copyright (1998) by the American Physical Society.

Keywords

  • CATALYSTS
  • SUPPORTED RUTHENIUM
  • ATOMS
  • METALS
  • NITROGEN
  • ADSORPTION
  • POTASSIUM
  • SURFACES
  • AMMONIA-SYNTHESIS

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