Abstract
In recent years, the electrocatalytic nitrogen reduction reaction (NRR) has attracted considerable attention as a promising method for ammonia synthesis. Currently, various diatomic catalysts (DACs) composed of metal and non-metal combinations have been studied and reported for the NRR. These catalysts have been proven the ability to lower the reaction overpotential and enhance its activity. Among them, DACs supported on two-dimensional nitride materials have been widely applied in the NRR. In this work, ten heteronuclear diatomic catalysts supported on nitrogen-doped graphene were constructed. The research results demonstrated that MoCrN6-G exhibited the best catalytic performance among these catalysts due to its lowest overpotential (0.45 V) and low desorption free energy (0.15 eV) of NH3, as well as a higher selectivity for NRR compared to the hydrogen evolution reaction. It is worth emphasizing that the d-band center (εd) is considered as a descriptor for rapidly screening efficient NRR electrocatalysts, further guiding the rational design of catalysts.
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