Rational design of heterogenized molecular phthalocyanine hybrid single-atom electrocatalyst towards two-electron oxygen reduction

Abstract Single-atom catalysts supported on solid substrates have inspired extensive interest, but the rational design of high-efficiency single-atom catalysts is still plagued by ambiguous structure determination of active sites and its local support effect. Here, we report hybrid single-atom catalysts by an axial coordination linkage of molecular cobalt phthalocyanine with carbon nanotubes for selective oxygen reduction reaction by screening from a series of metal phthalocyanines via preferential density-functional theory calculations. Different from conventional heterogeneous single-atom catalysts, the hybrid single-atom catalysts are proven to facilitate rational screening of target catalysts as well as…

• NN
  National Natural Science Foundation of China

  Awards: 2020-BS-014, BL1W1B, 52272238, 22005301
• CA
  Chinese Academy of Sciences

  Award: 121421KYSB20190025
• NS
  Natural Science Foundation of Shaanxi Province

  Award: 2022JM-097
• DI
  Dalian Institute of Chemical Physics
• NK
  National Key Research and Development Program of China

  Award: 2020YFA0406102
• BS
  Beijing Synchrotron Radiation Facility

  Award: BL14W1