Two-Dimensional Ordered\nDouble-Transition Metal Carbides\nfor the Electrochemical Nitrogen Reduction Reaction

Abstract

The electrochemical nitrogen reduction reaction (NRR)\nprovides\na green and sustainable strategy as an alternative to the Haber–Bosch\nprocess. The development of electrocatalysts with low overpotential,\nhigh selectivity, and fast reaction kinetics remains a significant\nchallenge. Here, density functional theory computations are carried\nout to systematically predict the prospect of 18 two-dimensional (2D)\nordered double-transition metal carbides (MXenes) as NRR electrocatalysts.\nOur results revealed that the basal plane of Mo₂Nb₂C₃ MXene exhibited the most outstanding catalytic\nactivity while effectively suppressed the hydrogen evolution reaction\nwith an overpotential of 0.48 V. The exposed Mo₃ moiety\nmoderately regulating the electron transfer between reaction intermediates\nis answerable for the high activity. Finally, our finding broadens\nthe horizon of 2D materials as NRR electrocatalysts.