Three-Phase Heterojunction NiMo-Based Nano-Needle for Water Splitting at Industrial Alkaline Condition

Constructing heterojunction is an effective strategy to develop high-performance non-precious-metal-based catalysts for electrochemical water splitting (WS). Herein, we design and prepare an N-doped-carbon-encapsulated Ni/MoO₂ nano-needle with three-phase heterojunction (Ni/MoO₂@CN) for accelerating the WS under industrial alkaline condition. Density functional theory calculations reveal that the electrons are redistributed at the three-phase heterojunction interface, which optimizes the adsorption energy of H- and O-containing intermediates to obtain the best ΔG_H* for hydrogen evolution reaction (HER) and decrease the ΔG value of rate-determining step for oxygen evolution reaction (OER), thus enhancing the HER/OER catalytic activity. Electrochemical results confirm that Ni/MoO₂@CN exhibits good activity for HER (ƞ_-10 = 33 mV, ƞ_-1000 = 267 mV) and OER (ƞ₁₀ = 250 mV, ƞ₁₀₀₀ = 420 mV). It shows a low potential of 1.86 V at 1000 mA cm^-2 for WS in 6.0 M KOH solution at 60 °C and can steadily operate for 330 h. This good HER/OER performance can be attributed to the three-phase heterojunction with high intrinsic activity and the self-supporting nano-needle with more active sites, faster mass diffusion, and bubbles release. This work provides a unique idea for designing high efficiency catalytic materials for WS.