Abstract
In this work, we present results of periodic density functional theory study of the adsorption of carbon monoxide (CO) and hydroxyl (OH) on Pt2Ru3 alloy surface for different conformation of Pt and Ru. These results were compared with CO and OH adsorption on pure Pt and Ru surfaces. We find that the mixing of Pt by Ru leads to stronger bond of CO and OH to the Ru sites, whereas weaker bond notice of CO and OH to the Pt sites. We also analyze the effect of surface, sub surface and neighboring atoms effect on the adsorption of CO and OH on the Pt2Ru3 alloy surface. We notice that surface mixture with Pt and Ru atoms is more favourable adsorption sites for CO and OH than that of the homogeneous alloy surfaces.
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