부산대학교 도서관

We study the catalytic activity properties of Pt doped and alloyed with 3d transition metal (Cr, Mn, and Fe). Using frstprinciples calculations, we investigate energetically favored confgurations of doped Pt, including dopant locations in the Pt layers and distances between neighboring dopants. In a wide range of doping concentrations, our calculations on surface d-band centers reveal that the catalytic activity of the doped Pt is not considerably afected by transition metal impurities. In particular, Pt–Fe (1:1) alloys in an ordered face-centered tetragonal phase exhibit d-band centers aligned to the ideal value for the oxygen reduction reaction, which contrasts with disordered alloys whose d-band centers signifcantly deviate from the ideal one. This work suggests that doping and alloying Pt with transition metals is a promising route to design more afordable materials with lower Pt loading, while maintaining comparable to or even improved catalytic activity compared to pristine Pt.