DFT reveals the superiority of dual homo 3d TM-doped over layer-homo 3d TM-doped MoP surface for HER and OER electrocatalytic activity

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The development of transition metal phosphides (TMPs) electrocatalysts with optimized doping configurations is crucial for advancing electrochemical water splitting technologies. Here, we systematically investigated homo dual 3d-TM-doped MoP (TM 2 @MoP) and homo-layer 3d-TM-doped MoP (TM 9 @MoP) on the 001-surface using DFT calculations. Our findings demonstrate that TM-doped configurations are stably incorporated into the MoP matrix, with TM 2 @MoP exhibiting superior structural stability and metallic character that facilitates electron transfer during electrochemical processes. Among the doped catalysts, Co 2 @MoP shows exceptional HER activity with near-ideal hydrogen adsorption free energy (∆ G H* = 0.02 eV), while Ni 2 @MoP demonstrates outstanding OER performance with a remarkably low overpotential ( η = 0.23 V), surpassing Pt benchmarks. Notably, Co 2 @MoP and Ni 2 @MoP exhibit excellent bifunctional catalytic capability with combined overpotentials of 0.30 and 0.51 V, respectively, for overall water splitting. This study reveals that control homo dual 3d-TM-doping of MoP surfaces provides an effective strategy for designing high-performance, cost-effective electrocatalysts, offering atomic-level insights into structure-activity relationships for renewable energy applications.

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