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

Abstract

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.