Theoretical prediction of efficient Cu-based dual-atom alloy catalysts for electrocatalytic nitrate reduction to ammonia via high-throughput first-principles calculations

The dual-atom sites in Cu-based dual-atom alloy not only exhibit high activity for electrocatalytic nitrate (NO 3 − ) reduction reaction (eNO 3 RR) to produce valuable ammonia (NH 3 ), but also can effectively inhibit the formation of by-products.