P,Ce‐Codoped MoS 2 Catalyst With Nanoflower Structure for Enhanced Performance of Hydrogen Evolution Reaction

ABSTRACT With the continuous advancement of new energy technologies, hydrogen—a clean energy source characterized by zero carbon emissions, high efficiency, and wide availability has attracted growing attention for its production via water electrolysis. Molybdenum disulfide, as a catalyst for the hydrogen evolution reaction, offers advantages such as a distinctive structure, simple preparation, and low cost. However, its tendency to agglomerate during synthesis often leads to poor conductivity, a limited number of active sites and insufficient stability, which restrict its practical application. In this study, phosphorus and cerium co‐doped MoS 2 catalyst (P,Ce‑MoS 2 ) was successfully synthesized via a one‐step hydrothermal method. Structural characterization, electrochemical performance tests, and computational studies were carried out on P,Ce‐MoS 2 , leading to the following conclusions. After P and Ce doping, the morphology of P,Ce‐MoS 2 changed from an agglomerated state to a petal‐like structure, effectively suppressing the agglomeration tendency of MoS 2 and expanding its interlayer spacing. Electrochemical tests revealed that P,Ce‐MoS 2 exhibits outstanding catalytic activity and stability in 1 M KOH electrolyte. In a 1 M KOH solution, the catalyst required an overpotential of only 52 mV to achieve a current density of 10 mA cm −2 , with a Tafel slope of 40.4 mV dec −1 . Moreover, it maintained excellent stability after operating continuously for 24h. Density functional theory calculations further indicated that the co‐doping of P and Ce synergistically modulates the electronic structure of MoS 2 , increases electron cloud density and promotes the charge‐transfer process. This work provides a feasible doping strategy and theoretical insight for designing highly efficient and stable MoS 2 ‐based HER electrocatalysts.