Molecular oxygen adsorption on ferromagnetic platinum

Using density functional theory calculations, we found a change in the adsorption properties of oxygen due to the change in magnetic state of the Pt surface (paramagnetic to ferromagnetic). We note a superoxo-type O2 with lower binding energy but more elongated O–O bond on ferromagnetic Pt {modeled by Pt/M(0 0 1), M: Fe, Co}. Interestingly, an O2 spin moment direction of antiparallel with Pt is noted on Pt/Fe. This is due to the spin splitting of Pt d-states near the Fermi level shifting the spin-down states towards EF. Monte Carlo simulations reveal that the reactivity properties of ferromagnetic Pt are retained beyond the room temperature.