N,O-coupling towards the selectively electrochemical production of H2O2

Hydrogen peroxide (H₂O₂) synthesis generally involves the energy-intensive anthraquinone process. Alternatively, electrochemical synthesis provides a green, economical, and environmentally friendly route to prepare H₂O₂ via the two-electron oxygen reduction reaction, but this process requires efficient catalysts with high activity and selectivity simultaneously. Here, we report an N, O co-doped carbon xerogel-based electrocatalyst (NO-CX) prepared by a simple and economical method. The NO-CX catalyst exhibits a high H₂O₂ selectivity over 90% in a potential range of 0.2–0.6 V and a high H₂O₂ production rate of 1410 mmol g_cat^?1 h^?1. The density functional theory calculations demonstrate that the coupling effect between N and O can effectively induce the redistribution of surface charge and the edge carbon atom adjacent to an ether group and a graphite nitrogen atom is the active site. This work provides a straightforward and low-cost process to produce highly selective H₂O₂ catalysts, which is in place for the expansion of electrocatalytic synthesis of useful chemicals.