Theoretical prediction of emerging high-performance trifunctional ORR/OER/HER single-atom catalysts: transition metals anchored into π-π conjugated graphitic carbon nitride (g-CN).

The design of high-performance trifunctional oxygen reduction/oxygen evolution/hydrogen evolution reactions (ORR/OER/HER) electrocatalysts has become the current research focus. In this work, we report a series of single-atom catalysts formed by nine kinds of transition metal (Fe, Co, Ni, Ru, Rh, Pd, Os, Ir, and Pt) anchored in g-CN (namely TM@g-CN) as promising trifunctional electrocatalysts to replace precious metal catalysts by density functional theory methods. All TM@g-CN have good thermodynamic and electrochemical stability.