A silicon single atom anchored on an α-BS monolayer for efficient electrocatalytic nitric oxide reduction to ammonia

@BS was further validated by AIMD simulations at room temperature. The superior performance is attributed to the balanced energy profile, enabled by the effective hybridization between the p orbital of Si and the 1π* orbital of NO, which facilitates efficient N-O bond activation while avoiding the over-stabilization of subsequent intermediates. This study provides theoretical guidance for the rational design of cost-effective metal-free eNORR catalysts.