In2O3 nanoparticle-reduced graphene oxide hybrid for electrocatalytic nitrogen fixation: Computational and experimental studies

Electrocatalytic N2 reduction reaction (NRR) represents a very promising route for ambient NH3 synthesis, while the efficient NRR process necessitates active and robust catalysts. Herein, we explored the potential of In2O3 as an NRR catalyst from both theoretical and experimental perspectives. Density functional theory calculations revealed that In2O3 possessed the favorable N2 adsorption, low reaction overpotential and suppressed hydrogen evolution reaction. As a proof-of-concept example, we prepared In2O3 nanoparticle-reduced graphene oxide (In2O3/RGO) hybrid which exhibited attractive NRR performance with an NH3 yield of 18.4 μg h−1 mg−1 and a Faradaic efficiency of 8.1% at  − 0.6 V (RHE) in 0.1 M Na2SO4. Therefore, the combination of theoretical and experimental results demonstrated that In2O3-based materials could potentially serve as efficient NRR catalysts for electrocatalytic N2 fixation.