In-situ derived Mo-doped NiCoP and MXene to form Mott-Schottky heterojunction with tunable surface electron density to promote overall water splitting

It remains a great challenge to enhance entitative activity and make more active sites visible with non-noble metal electrocatalysts. Herein, we ingeniously design Mo-doped Mott-Schottky heterostructure by combining metallic MXene and n-type semiconductor NiCoP (defined as Mo–NiCoP@MXene/NF). With the strategy the catalyst electron redistribution is caused by the self-driven transfer of heterojunction charges and reduces the adsorption energy of H and O reaction intermediates (H*, OH*, O*, OOH*). Density functional theory calculation (DFT) further proves the above conjecture. As expected, the synthesized 3D “triangle plum” flower structure Mo–NiCoP@MXene/NF exhibits outstanding hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) performance. Overpotential (η) only at low levels of 1.56 V is required to drive the water splitting current densities of 10 mA cm−2 apart from the superb electrolytic stability in a two-electrode configuration. It allows for the development of other new, highly efficient catalysts based on the same design concept.