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 Ni3Mo3N/Mo2C coated with graphitized carbon (Ni3Mo3N/Mo2[email protected]) by using an in-situ growth strategy. The density functional theory calculation unveil that the heterointerface of Ni3Mo3N/Mo2[email protected] 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 Ni3Mo3N/Mo2[email protected] 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.