The construction of strongly coupled interface for highly efficient oxygen and hydrogen evolution reactions

Reasonable interface regulation is a promising way to obtain bifunctional or multi-functional catalysts as the heterogeneous interface generally offers unique electronic structures. Here, we design a strongly coupled interface structure in Ni 3 Mo 3 N/Mo 2 C coated with graphitized carbon (Ni 3 Mo 3 N/Mo 2 C@C) by using an in-situ growth strategy. The density functional theory calculation unveil that the heterointerface of Ni 3 Mo 3 N/Mo 2 C@C not only facilitates the charge transfer, but also regulates the adsorption free-energies of the reaction intermediates (*O, *OH, and *OOH), to achieve superior electrocatalytic performances for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). As bifunctional catalysts, the Ni 3 Mo 3 N/Mo 2 C@C exhibits high HER and OER activities, with 43 mV and 220 mV overpotentials at the current density of 10 mA cm −2 in 1 M KOH electrolyte, respectively, as well as outstanding catalytic durability. This interface coupling strategy may provide a useful path to promote the electrocatalytic activities for diverse reactions in the energy field.