Porous Ni-Mo bimetallic hybrid electrocatalyst by intermolecular forces in precursors for enhanced hydrogen generation

Hydrogen generated by water splitting devices is a promising way to solve energy issues, which is limited by Pt-based precious catalysts. Developing efficient Pt-free electrocatalyst for hydrogen evolution reaction (HER) is highly essential for the practical applications. Herein, we report a soft-template method to fabricate an efficient porous bimetallic hybrid material, dubbed Ni/Mo6Ni6[email protected] Benefiting from the bimetallic feature and porous structure, Ni/Mo6Ni6[email protected] exhibits low overpotentials of 101 and 122 mV at 10 mA cm−2 with robust stability in alkaline and acidic media, respectively. Theoretical calculations demonstrate that the C sites of the Mo6Ni6C possess the most excellent electrocatalytic activity due to its Gibbs free energy of hydrogen adsorption closer to 0 eV. Moreover, the superior stability, metallic character and mechanical property are characterized by first-principles calculations, which are advantageous for the Mo6Ni6C to be the HER catalyst. This study supplies a concise strategy to prepare the highly efficient bimetallic electrocatalyst for HER.