First Principles Calculations of Electronic Properties on M13Pt42 (M = Al, Ga, In, Mg, Ca, Sr)

The structural and electronic properties of the M13Pt42 (M = Al, Ga, In, Mg, Ca, Sr) clusters, in which the core-shell icosahedral M-13 substructures are non-transition metal (TM) elements, are investigated by using first-principles method. Our calculations show that Mg13Pt42, Al13Pt42, Ga13Pt42 acted as oxygen reduction reaction (ORR) catalysts is stable while considering both the core-shell interaction energy (E-cs) and the potential energy (U-diss). By analyzing the partial density of state, we find that it is more favorable to form p-d hybridization than to form d-d hybridization when p-block element cores interact with Pt shell. The absorption energies of O atom show that the adsorption energy of surface is closely related to the charge that the surface gains. Our work may find out new Pt-alloy catalysts for enhancing the ORR activity.