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Rational design of graphdiyne-based single-atom catalysts for electrochemical CO₂ reduction reaction.

ABSTRACT: Graphdiyne (GDY) has achieved great success in the application of two-dimensional carbon materials in recent years due to its excellent electrochemical catalytic capacity. Considering the unique electronic structure of GDY, transition metal (TM₁) (TM = Fe, Ru, Os, Co, Rh, Ir) single-atom catalysts (SACs) with isolated loading on GDY were designed for electrochemical CO₂ reduction reaction (CO₂RR) with density functional theoretical (DFT) calculations. The charge density difference and projected densities of states have been systematically calculated. The mechanism of electrochemical catalysis and the reaction pathway of CO₂RR over Os₁/GDY catalysts have also been investigated and high catalytic activity was found for the generation of methane. The calculated results provide a theoretical basis for the design of efficient GDY-based SACs for electrochemical CO₂RR.

SUBMITTER: Jiang L

PROVIDER: S-EPMC11350510 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature

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Rational design of graphdiyne-based single-atom catalysts for electrochemical CO2 reduction reaction.

Jiang Liyun L Zhao Mengdie M Yu Qi Q

RSC advances 20240828 37

Graphdiyne (GDY) has achieved great success in the application of two-dimensional carbon materials in recent years due to its excellent electrochemical catalytic capacity. Considering the unique electronic structure of GDY, transition metal (TM1) (TM = Fe, Ru, Os, Co, Rh, Ir) single-atom catalysts (SACs) with isolated loading on GDY were designed for electrochemical CO2 reduction reaction (CO2RR) with density functional theoretical (DFT) calculations. The charge ...[more]

PMID: 39205931

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