CO adsorption on hydrogen saturated Ru(0001)

B. Riedmüller, I.M. Ciobica, D.C. Papageorgopoulos, F.G. Frechard, B. Berenbak, A.W. Kleyn, R.A. Santen, van

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Abstract

The interaction of CO with the Ru(0001)(1 x 1)H surface has been studied by density functional theory (DFT) periodic calculations and molecular beam techniques. The hydrogen (1 x 1) phase induces an activation barrier for CO adsorption with a minimum barrier height of 25 kJ mol(-1). The barrier originates from the initial repulsive interaction between the CO-4 sigma and the Ru-d(3z2-r2) orbitals. Coadsorbed H also reduces the CO adsorption energy considerably and enhances the site preference of CO. On a Ru(0001)(1 x 1)H surface, CO adsorbs exclusively on the atop position. (C) 2001 American Institute of Physics
Original languageEnglish
Pages (from-to)5244-5251
JournalJournal of Chemical Physics
Volume115
Issue number11
DOIs
Publication statusPublished - 2001

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