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Catalytic Potential of Post-Transition Metal Doped Graphene-Based Single-Atom Catalysts for the CO₂ Electroreduction Reaction.

ABSTRACT: Catalysts are required to ensure electrochemical reduction of CO₂ to fuels proceeds at industrially acceptable rates and yields. As such, highly active and selective catalysts must be developed. Herein, a density functional theory study of p-block element and noble metal doped graphene-based single-atom catalysts in two defect sites for the electrochemical reduction of CO₂ to CO and HCOOH is systematically undertaken. It is found that on all of the systems considered, the thermodynamic product is HCOOH. Pb/C₃ , Pb/N₄ and Sn/C₃ are identified as having the lowest overpotential for HCOOH production while Al/C₃ , Al/N₄ , Au/C₃ and Ga/C₃ are identified as having the potential to form higher order products due to the strength of binding of adsorbed HCOOH.

SUBMITTER: Lambie S

PROVIDER: S-EPMC9315035 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Author Correction: Dynamic transformations of cubic copper catalysts during CO2 electroreduction and its impact on catalytic selectivity.

Project description: Not available

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