Metal single-site catalyst design for electrocatalytic production of hydrogen peroxide at industrial-relevant currents

Abstract Direct hydrogen peroxide (H 2 O 2 ) electrosynthesis via the two-electron oxygen reduction reaction is a sustainable alternative to the traditional energy-intensive anthraquinone technology. However, high-performance and scalable electrocatalysts with industrial-relevant production rates remain to be challenging, partially due to insufficient atomic level understanding in catalyst design. Here we utilize theoretical approaches to identify transition-metal single-site catalysts for two-electron oxygen reduction using the *OOH binding energy as a descriptor. The theoretical predictions are then used as guidance to synthesize the desired cobalt single-site catalyst with a O-modified Co-(pyrrolic N) 4…

• NS
  National Science Foundation

  Award: 1927336
• NN
  National Natural Science Foundation of China

  Award: 21936002