Mo-doped FeP nanoparticles encapsulated in a N, P doped carbon matrix with an optimized d-band center for a highly efficient and stable hydrogen evolution reaction

Electrocatalysts for hydrogen production play a crucial role in advancing the green economy. However, the sluggish kinetics of the hydrogen evolution reaction (HER) limited its application. Therefore, efficient strategies with a tailored d-band center adjustment are highly desirable. In this study, we synthesized N, P-doped carbon matrix-confined Mo-doped FeP nanoparticles using a simple strategy to optimize the catalyst's d-band center. Mo-FeP@NPC presents an excellent HER performance of 63 mV (H2SO4) and 116 mV (KOH) at -10 mA cm-2 in acid and alkaline electrolytes, separately. Theoretical calculations confirm that the outstanding HER performance originates from the strong electronic coupling between atoms, thus upshifting the d-band center and increasing H intermediate adsorption on the active sites. Furthermore, the N, P-doped carbon matrix protects the Mo-doped FeP nanoparticles from aggregation, exposing more active sites during hydrogen production. This work provides new avenues for applying highly efficient metal phosphide catalysts for the HER. Electrocatalysts for hydrogen production play a crucial role in advancing the green economy.