Orbital hybridization manipulated by doped Cu+ in NbC for boosting hydrogen evolution

Abstract

Surface adsorption behavior and electron transfer determine the catalytic activity in hydrogen evolution reaction (HER). However, the inevitable surface oxidation of NbC hinders electron transfer and hydrogen conversion. The surface adsorption behavior and electron transfer of NbC are optimized by doping Cu+ as well as modifying the orbital hybridizations. Benefiting from the introduced electron interaction of Cu+, the lower p-d hybridization between Nb and O reduces the Nb-O bond and affords the Cu-NbC thinner surface oxidation layer. The reduced surface oxidation degree favors electron transfer. Further, the electron orbital hybridization modulates the electron states and optimizes the hydrogen adsorption behavior of Cu-NbC for efficient hydrogen conversion. As the electrochemical results, the obtained Cu-NbC demands 271 mV to drive 10 mA cm−2, which is 50 times higher than that of NbC (only 0.2 mA cm−2 at the same overpotential). Hence, we believe the orbital hybridization manipulation strategy renders a valuable solution for designing efficient HER catalysts.