O activation by core-shell Ru@Pt particles in comparison with Pt particles: a DFT study.

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.