Bimetallic Mo/Fe-Doped CoP2 Nanoleaf Array as a Bifunctional Electrocatalyst for Overall Water Splitting AITranslate

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The development of efficient and stable bifunctional catalysts remains a key challenge for green hydrogen production via electrochemical water splitting. In this study, a bimetallic Mo/Fe-doped CoP2 nanoleaf array anchored on carbon cloth (Mo, Fe-CoP2@CC) was synthesized from zeolitic imidazolate framework-L (ZIF-L) via an ion-exchange and low-temperature phosphidation approach. Dual Mo and Fe doping enables precise modulation of both the nanostructure and electronic configuration of CoP2, thereby promoting the formation of a three-dimensional hierarchical architecture and enhancing its intrinsic catalytic activity. The optimized freestanding Mo, Fe-CoP2@CC catalyst exhibits excellent electrocatalytic performance, achieving a low overpotential of 262 mV for the oxygen evolution reaction (OER) and 130 mV for the hydrogen evolution reaction (HER) at a current density of 10 mA cm−2. Additionally, Mo, Fe-CoP2@CC exhibits low Tafel slopes of 45.93 and 41.57 mV dec−1. A two-electrode alkaline electrolyzer constructed with Mo, Fe-CoP2@CC reaches a current density of 10 mA cm−2 at 1.628 V, accompanied by exceptional stability, highlighting its potential for overall water splitting. In situ synchrotron radiation infrared spectroscopy and density functional theory calculations reveal that bimetallic Mo/Fe doping induces near-thermoneutral hydrogen adsorption for HER and reduces the OER energy barrier at Fe sites. This study presents a high-performance, nonprecious metal bifunctional catalyst for overall water splitting and provides valuable insights into the mechanisms underlying the enhanced electrocatalytic activity through heteroatom doping.