The reaction of O with a Ru@Pt core-shell particle consisting of a Ru core and a Pt shell was theoretically investigated in comparison with Pt. The O binding energy with Pt is larger than that with Ru@Pt, and O-O bond cleavage occurs more easily with a smaller activation barrier ( ) on Pt than on Ru@Pt. Protonation to the Pt surface followed by one-electron reduction leads to the formation of an H atom on the surface with considerable exothermicity. The H atom reacts with the adsorbed O molecule to afford an OOH species with a larger value on Pt than on Ru@Pt. An OOH species is also formed by protonation of the adsorbed O molecule, followed by one-electron reduction, with a large exothermicity in both Pt and Ru@Pt. O-OH bond cleavage occurs with a smaller on Pt than on Ru@Pt. The lower reactivity of Ru@Pt than that of Pt on the O-O and O-OH bond cleavages arises from the presence of lower energy in the d-valence band-top and d-band center in Ru@Pt than in Pt. The smaller for OOH formation on Ru@Pt than on Pt arises from weaker Ru@Pt-O and Ru@Pt-H bonds than the Pt-O and Pt-H bonds, respectively. The low-energy d-valence band-top is responsible for the weak Ru@Pt-O and Ru@Pt-OH bonds. Thus, the low-energy d-valence band-top and d-band center are important properties of the Ru@Pt particle.
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