A density functional theory calculation is used to investigate the atomic oxygen (O) stability over platinum (Pt) and Pt‐based alloy surfaces. Here, the stability is connected with the preferential adsorption sites for O chemisorptions and the adsorption energy. Thus, the interaction mechanism between atomic O and metal surfaces is studied by using charge transfer analysis. In this present paper, atomic structure and binding energy of oxygen adsorption on the Pt(111) are in a very good agreement with experiment and previous density functional theory calculations. Furthermore, we obtained that the addition of ruthenium (Ru) and molybdenum (Mo) on the pure Pt surface enhances the adsorption energy. Our charge transfer analysis shows that the largest charge transfer contributing to the metal‐O bonding formation is observed in the case of O/PtRuMo surface followed by O/PtRu surface. This is in consistency with metal d‐orbital characteristic, where Mo has much more empty d‐orbital than Ru in correspondence to accept electrons from atomic oxygen. Copyright © 2016 John Wiley & Sons, Ltd.

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A theoretical study based on density functional theory for H 2 O dissociation on the metal surface of Pt(111) alloyed simultaneously with Ru and Mo was performed. The determination of the minimum energy path using the climbing image nudged elastic band (CI-NEB) method shows that the dissociation reaction of H 2 O with this catalyst requires almost no energy cost. This dissociation reaction is not only kinetically favored but also almost thermodynamically neutral and somewhat exothermic. The electronic structure analysis showed that much more charge was released in Mo and was used to bind the adsorbed hydroxyl (OH ad ). Further analyses of the density of states (DOS) showed that the large number of orbitals that overlap when OH binds to Mo are responsible for the stabilization of the OH-surface bond. The stability of the OH ad fragment on the surface is believed to be a descriptor for the dissociation of H 2 O with an almost spontaneous process.

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