Electrocatalytic Oxygen Reduction to Produce Hydrogen Peroxide: Rational Design from Single-Atom Catalysts to Devices

Electrocatalytic production of hydrogen peroxide (H₂O₂) via the 2e^- transfer route of the oxygen reduction reaction (ORR) offers a promising alternative to the energy-intensive anthraquinone process, which dominates current industrial-scale production of H₂O₂. The availability of cost-effective electrocatalysts exhibiting high activity, selectivity, and stability is imperative for the practical deployment of this process. Single-atom catalysts (SACs) featuring the characteristics of both homogeneous and heterogeneous catalysts are particularly well suited for H₂O₂ synthesis and thus, have been intensively investigated in the last few years. Herein, we present an in-depth review of the current trends for designing SACs for H₂O₂ production via the 2e^- ORR route. We start from the electronic and geometric structures of SACs. Then, strategies for regulating these isolated metal sites and their coordination environments are presented in detail, since these fundamentally determine electrocatalytic performance. Subsequently, correlations between electronic structures and electrocatalytic performance of the materials are discussed. Furthermore, the factors that potentially impact the performance of SACs in H₂O₂ production are summarized. Finally, the challenges and opportunities for rational design of more targeted H₂O₂-producing SACs are highlighted. We hope this review will present the latest developments in this area and shed light on the design of advanced materials for electrochemical energy conversion.