Theoretical investigation of water formation on Rh and Pt surfaces

Steffen Wilke, Vincent Natoli, Morrel H. Cohen

Research output: Contribution to journalArticle

57 Scopus citations

Abstract

The formation of water from H and O adatoms on Rh and Pt surfaces was examined using the density functional theory based on first-principles calculations. The calculated energy barrier to OH formation on Rh(111) from adsorbed H and O atoms was 22 kcal/mol, which was in good agreement with Hickman and Schmidt results. On the other hand, the energy barrier to OH on Pt(111) was 18 kcal/mo, which was 4 kcal below than on Rh(111).

Original languageEnglish (US)
Pages (from-to)9986-9995
Number of pages10
JournalJournal of Chemical Physics
Volume112
Issue number22
DOIs
StatePublished - Jan 1 2000
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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