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

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