Theoretical investigation of N and O coordination effects on the bifunctional oxygen electrocatalytic activity of Co-based single-atom catalysts

N/O co-coordination in Co-based SACs modulates electronic structure and optimizes O 2 adsorption. CoN 3 O 1 exhibit low ORR (0.44 V) and OER (0.37 V) overpotentials, enabling enhanced bifunctional catalytic performance.