Computational-aided synthesis of single-atom Ni catalyst for paired electrosynthesis

In this issue of Chem Catalysis, Peng et al. utilized a computational-aided strategy to synthesize oxygen-enriched Ni-NOC single-atom catalysts with the coordination geometry of Ni-N4O1, featuring the excellent performance of hydrogen peroxide (H2O2) formation coupled with 5-hydroxymethylfurfural oxidation. This research advances the development of rationally designed high-performance electrocatalysts for H₂O₂ generation.