Heteroatom-Doped Nickel Sulfide for Efficient Electrochemical Oxygen Evolution Reaction

Heteroatom doping is an effective strategy to regulate electrocatalysts for the oxygen evolution reaction (OER). Nonmetal heteroatoms can effectively engineer geometric and electronic structures activating surface sites of catalysts due their unique radius electronegativity nonmetal atoms. Hence, structure activity atoms (X, X = B, C, N, O, P)-doped Ni3S2 (X-Ni3S2) were studied screen high-performance Ni3S2-based OER through density functional theory calculation. Theoretical results demonstrated that dopants in X-Ni3S2 alter bond length charge surface, modify active intermediates adsorption, adjust theoretical overpotential. Among all dopants, C modulate structure, activate sites, weaken adsorption key intermediates, decrease overpotential, enable C-Ni3S2 with best among lowest overpotential (0.46 eV). Further experimental verified synthesized performed improved alkaline condition a considerably enhanced 261 mV at 10 mA cm?2 as well Tafel slope 95 dec?1 compared pristine Ni3S2.