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p-Block Indium Single-Atom Catalyst with Low-Coordinated In-N Motif for Enhanced Electrochemical CO2 Reduction

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  • Simin Li, Central South University
  • ,
  • Xiuyuan Lu, Cardiff Metropolitan University
  • ,
  • Siqi Zhao
  • Marcel Ceccato
  • Xin-Ming Hu, Shandong University
  • ,
  • Alberto Roldan, Cardiff Metropolitan University
  • ,
  • Min Liu, Central South University
  • ,
  • Kim Daasbjerg

Electrochemical CO2 reduction represents a promising path toward the production of value-added chemicals. Atomically dispersed metal sites on nitrogen-doped carbon have demonstrated outstanding catalytic performance in this reaction. However, challenges remain in developing such catalysts beyond transition metals. Herein, we present two types of p-block indium single-atom catalysts: one with four nitrogen coordinated (In-N-4) and another with three nitrogen coordinated with one vacancy nearby (In-N-3-V). In electrochemical CO2 reduction, the In-N-3-V site can achieve maximum CO Faradic efficiency (FECO) of 95% at -0.57 V vs reversible hydrogen electrode (RHE) in an aqueous medium. This outperforms the intact In-N-4 catalyst with the maximum FE(CO )of 80% at -0.47 V vs RHE. Density functional theory calculations on the mechanism suggest that structural change from In-N-4 to In-N-3-V brings the In orbital (s and pz) energies closer to the Fermi energy. These hybridized orbitals are responsible for lowering the energy barrier for COOH* intermediate formation, thus enhancing the catalytic performance. This work sheds light on the relationship between catalytic performance and structure of In single-atom sites, highlighting the importance of tailoring the electron state of s and P-z orbitals in developing efficient p-block single-atom catalysts for electrochemical CO2 reduction.

Original languageEnglish
JournalACS Catalysis
Pages (from-to)7386-7395
Number of pages10
Publication statusPublished - Jun 2022

    Research areas

  • CO2 reduction, indium single atoms, metal-organic frameworks, coordination environment, electrocatalysis, CARBON, FORMATE, ELECTROREDUCTION, ELECTROCATALYST, CONVERSION, METAL

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