Ab initio molecular dynamics of hydroxyl-water coadsorption on Rh(111)

P.D. Vassilev, M.T.M. Koper, R.A. Santen, van

Research output: Contribution to journalArticleAcademicpeer-review

37 Citations (Scopus)

Abstract

Ab initio molecular dynamics simulations of coadsorbed hydroxyl and water species on a Rh(1 1 1) surface have been performed using the Perdew-Wang 91 (PW91) density functional. The results reveal the possibility of an apparent diffusion of the OH on the surface through a Grotthus-like mechanism. The estimated proton exchange rate of around 3 ps(-1) is higher compared to that in bulk water. The surface-bonded hydroxyl forms a complex with two neighboring water molecules. The complex has hydrogen bond distances different from those between water molecules. (C) 2002 Elsevier Science B.V. All rights reserved
Original languageEnglish
Pages (from-to)337-342
JournalChemical Physics Letters
Volume359
Issue number3-4
DOIs
Publication statusPublished - 2002

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