First Principles Study of Double Boron Atoms Supported on Graphitic Carbon Nitride (g-C3N4) for Nitrogen Electroreduction

Abstract

Electrocatalytic reduction of N2 provides a clean, sustainable way for NH3 production. Efficient catalysts thus play a key role but remain a long-term challenge. In this study, the catalytic activity of double boron supported on graphitic carbon nitride (g-C3N4) for a N2 reduction reaction (NRR) is explored by density functional theory (DFT) calculations. Our results show that double boron atoms embedded in g-C3N4 with coordination of four N atoms and two boron atoms exhibits an excellent NRR performance with negligible energy consumption for adding hydrogen to *N2, while a moderate ΔG of 0.58 eV for the formation of the second NH3 suggests this catalyst is a potential candidate for N2 fixation.