Ab initio simulation of the interaction of hydrogen with the {111} surfaces of platinum, palladium and nickel: A possible explanation for their difference in hydrogenation activity

G.W. Watson, Richard Peter Kerwin Wells, D J Willock, G J Hutchings

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Abstract

Density functional theory calculations have been performed on Pt, Pd and Ni {111} surfaces showing a considerable difference in adsorption energies for different sites on Pd and Ni while Pt shows an almost uniform adsorption energy which may be linked to the difference in activity of the these metals for hydrogenation.

Original languageEnglish
Pages (from-to)705-706
Number of pages2
JournalChemical Communications
Issue number8
DOIs
Publication statusPublished - 2000

Keywords

  • adsorption
  • PD(111)
  • NI(111)
  • H-2

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