First-principles study on the d-band center of Pt alloyed with 3d transition metals

We study the catalytic activity properties of Pt doped and alloyed with 3d transition metal (Cr, Mn, and Fe). Using first-principles calculations, we investigate energetically favored configurations 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 affected 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 significantly deviate from the ideal one. This work suggests that doping and alloying Pt with transition metals is a promising route to design more affordable materials with lower Pt loading, while maintaining comparable to or even improved catalytic activity compared to pristine Pt.

Automated summary

We studied the catalytic properties of Pt doped and alloyed with 3d transition metals. Our calculations show that the catalytic activity of doped Pt is not significantly affected by transition metal impurities. Particularly, Pt-Fe alloys in specific ordered structures exhibit excellent catalytic activity for the oxygen reduction reaction.