Electronic modulation of Ni2P through anion and cation substitution toward highly efficient oxygen evolution

Rationally designed oxygen evolution reaction (OER) catalysts with structural and compositional superiorities are essential for energy-related electrocatalytic techniques. Transition-metal phosphides have been used as promising electrocatalysts OER. Incorporating heteroatoms into the lattice can induce distortion redistribution of electron density, consequently modifying electronic structure improving catalytic performance. Herein, Fe- S-substituted Ni2P uniformly dispersed throughout porous carbon substrate (Ni—Fe—P—S@C) was rationally through transformation from pre-synthesized NiFe-metal organic frameworks (NiFe-MOFs) by partial sulfurization subsequent phosphorization process. Experimental results density functional theory calculations showed that Fe S incorporation could modulate alter adsorption free energies intermediates, contributing to admirable activity stability toward Notably, in-situ formed partially oxidized surface vital further improve local environment. This proposed cation- anion-substitution strategy will bring new inspiration boost performance transition-metal-based energy conversion applications.