Facile synthesis of Co-FeP nanoparticles confined in N, P doped carbon matrix with modulated d-band center as an efficient HER catalyst

Transition metal-based materials are a type of catalyst that exhibits enhanced activity and stability during hydrogen production. However, suboptimal binding energy and nanoparticle aggregation during reactions restrict their practical use. Therefore, we report a simple and effective approach through a single-step phosphating reaction to adjust the d-band center of the catalyst, as well as protect the catalysts in the N, P doped carbon matrix from aggregation. Co-FeP@NPC exhibits enhanced HER performance with 95 mV and 159 mV at −10 mA cm⁻² in both acid and alkaline electrolytes. Theoretical computations validate that the enhanced HER activity stems from the downshift of the d-band center, thus weakening adsorption toward the H* intermediate in hydrogen production. In addition, the N, P-doped carbon matrix serves to shield Co-FeP nanoparticles from aggregation, thereby enhancing the exposure of active sites during the reaction. This investigation unveils novel avenues for designing high-performance transition metal-based materials in catalysis.