Modulating ternary Mo–Ni–P by electronic reconfiguration and morphology engineering for boosting all-pH electrocatalytic overall water splitting

Developing low-cost and highly active heterogeneous catalysts toward electrocatalytic water splitting is highly desirable and the challenges still remain. Herein, we construct a novel bimetallic phosphide catalyst (Mo–Ni–P) by the means of electronic reconfiguration and morphology engineering technology for both hydrogen evolution reaction and oxygen evolution reaction (HER and OER). Benefiting from the attractive nano-architectures of honeycomb spheres and the synergistic effect of Ni and Mo element with exposed abundant active sites, the optimized Mo–Ni–P exhibits satisfactory electrocatalytic activity for HER and OER. Meanwhile, theoretical density functional calculations reveal that the ternary electrocatalyst extremely facilitates the electrical activity and reduces the hydrogen adsorption energy. When explored as both the cathode and anode, the cell voltage was required by a low value of 1.589 V to reach the current density of 10 mA/cm2 in alkaline solution, suggesting the remarkable bifunctional electrocatalytic performance for overall water splitting. This work not only provides insights into the structure-property relationships, but also developed an effective approach to design and prepare high-efficiency water-splitting electrocatalysts. [Display omitted] •Honeycomb spheres of Mo–Ni–P were facilely prepared.•Introducing Mo into the Ni sites induces an electron transfer.•DFT calculations demonstrated the reconfiguration of electron.•Mo–Ni–P exhibits boosted all-pH overall water splitting.