화학공학소재연구정보센터
Chemical Physics Letters, Vol.555, 125-130, 2013
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 O-2 with lower binding energy but more elongated O-O bond on ferromagnetic Pt {modeled by Pt/M(001), M: Fe, Co}. Interestingly, an O-2 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 E-F. Monte Carlo simulations reveal that the reactivity properties of ferromagnetic Pt are retained beyond the room temperature. (C) 2012 Elsevier B.V. All rights reserved.