Abstract
A new microscopic model, based on DFT/LDA modeling, is suggested for the Langmuir–Hinshelwood reaction of catalytic CO oxidation in coadsorbed O–CO layers on Pt(1 1 1). It has been found that only the oxygen atoms occupying threefold hollow sites of hcp type are chemically active. The potential barrier for the oxidation reaction significantly decreases due to changes in the adlayer oxygen states in the proximity to CO. The oxygen electronic density distribution is affected by approaching CO molecule which alters the oxygen position. Height of the barrier is estimated as 1.15 eV, which may be attributed to the upper limit of activation energy for the net reaction process.
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