Design of binary and ternary platinum shelled electrocatalysts with inexpensive metals for the oxygen reduction reaction

• DFT study of the activity of platinum shelled electrocatalysts with inexpensive metals.
• Trends in the ORR activity are determined by the adsorption strength of O.
• The ORR activity follows the order of Pt42Fe13 > Pt42Ni13 > Pt42Co13 > Pt42Cu13.
• Pt42Fe12Cu1 is found to be the most optimal ternary systems.

The development of the catalyst with less Pt loading at the cathodes in proton exchange membrane fuel cell (PEMFC) is a promising way for promoting their commercialization. Here, by means of density functional theory (DFT) calculations, we screen the activity of binary and ternary platinum shelled electrocatalysts with inexpensive metals for the oxygen reduction reaction (ORR). Trends in the ORR activity of platinum shelled electrocatalysts are determined by DFT calculations of the adsorption strength of O on 55-atom nanoalloy clusters. For the binary Pt–M (M = Fe, Co, Ni, Cu) shelled electrocatalysts, the ORR activity follows the order of Pt42Fe13 > Pt42Ni13 > Pt42Co13 > Pt42Cu13, meaning that Pt42Fe13 is of the strongest ORR activity among these binary systems. Moreover, Pt42Fe12Cu1 is found to be the most optimal catalyst for the ORR among these ternary Pt–M–N (M, N = Fe, Co, Ni, Cu) systems, which is expected to be validated in future experiments. Our results can provide useful insights for the design and development of binary and ternary platinum shelled electrocatalysts with inexpensive metals for the ORR.