Theoretically identifying the electrocatalytic activity and mechanism of Zn doped 2D h-BN for nitrate reduction to NH3†
Abstract
Developing efficient electrocatalysts for nitrate reduction in wastewater is of great urgency now. High electrocatalytic activity of Zn@BN toward the electrocatalytic NO3RR to NH3 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.