Modulating local coordination of Ni-Nx-C electrocatalysts for improving oxygen reduction activity by the first-principles calculations

Single-atom catalysts Ni-Nx-C are designed to explore the oxygen reduction reaction electrocatalysts with highly catalytic activity and high stability.The heteroatoms (Si, P, S, As, Se, Br, Te, I) with smaller electronegativity than N are doped to modulate the local coordination of Ni single atom to optimize the Gibbs free energies of active site and improve the catalytic activity. NiN3S-C and NiN2PC-C exhibit not only low overpotentials of 0.39V and 0.50V but also high stability, and are the potential ORR electrocatalysts.