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The interaction of propyne with the Pt(111) and Pd(111) surfaces has been studied by means of the generalised gradient approach of density functional theory using periodic slab models. For both surfaces, the most stable adsorption mode of propyne is di-σ/π mode where the hydrocarbon is σ-bonded to two metal atoms with some additional π bonding to a third adjacent surface atom. The adsorption geometry...
We studied the adsorption of O 2 on a CO-precovered Pd(111) surface using density functional theory. The main purpose of this study was to get more information on the dissociation of O 2 and to compare precursor states and dissociation barriers with those on the clean surface. We found that the dissociation became more difficult in coadsorption than on clean surface. One clear precursor...
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