Impact of Coordination Environment on Single-Atom-Embedded C₃N for Oxygen Electrocatalysis

Herein, utilizing density functional theory (DFT) calculations, we have assessed the feasibility of single-atom-embedded C3N with various coordination environments TM-C3, TM-C2N1, TM-C4, and TM-C2N2 for oxygen electrocatalysis. It has been proved that most TM-CxNy candidates are stable all them possess metallic features to ensure fast electron transfer. Importantly, Co-C2N2 is a bifunctional noble-free single-atom catalyst low OER/ORR overpotentials (0.33/0.39 V). Furthermore, impact environment on adsorption trend revealed by electronic properties TM-CxNy. Considering TM-d counts multiplied sum TM C/N electronegativity, propose universal descriptor offer more understanding coordination–activity correlation. Our findings not only show promising electrocatalysis but also deeply unveil catalytic activity.