Theoretically identifying the electrocatalytic activity and mechanism of Zn doped 2D h-BN for nitrate reduction to NH 3 .

Developing efficient electrocatalysts for nitrate reduction in wastewater is of great urgency now. High electrocatalytic activity of Zn@BN toward the electrocatalytic NO 3 RR to NH 3 has been identified by density functional calculations, for which the most energy favourable pathway is energy downhill. The electron localization function is significantly correlated with the hydrogenation selectivity of the *NO intermediate.