Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 9, Issue 22, Pages 2877-2885Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b701024a
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The reaction between adsorbed CO and atomic O on various sites of Rh(111) and on the bimetallic RhCu(111) surface has been investigated by first principles density functional theory using stab models. The most likely reaction pathway for CO oxidation on Rh(111) involves probably migration of atomic oxygen from fcc to hcp sites. On the bimetallic surface the mechanism is similar, although depending on the type of bimetallic site a reduction of the energy barrier is predicted. Consequences for the NO reduction by CO reaction are analyzed.
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