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Updated: Oct 2, 2025

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Catalytic Potential of Post-Transition Metal Doped Graphene-Based Single-Atom Catalysts for the CO2 Electroreduction
Stephanie Lambie1,2, Jian Liang Low2, Nicola Gaston1
1MacDiarmid Institute for Advanced Materials and Nanotechnology, Department of Physics, University of Auckland, Private Bag, 92019, Auckland, New Zealand.
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.
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