Catalytic Potential of Post‐Transition Metal Doped Graphene‐Based Single‐Atom Catalysts for the CO<sub>2</sub> Electroreduction Reaction
Stephanie Lambie, Jian Liang Low, Nicola Gaston, Beate Paulus
Abstract
Abstract Catalysts are required to ensure electrochemical reduction of CO 2 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 CO 2 to CO and HCOOH is systematically undertaken. It is found that on all of the systems considered, the thermodynamic product is HCOOH. Pb/C 3 , Pb/N 4 and Sn/C 3 are identified as having the lowest overpotential for HCOOH production while Al/C 3 , Al/N 4 , Au/C 3 and Ga/C 3 are identified as having the potential to form higher order products due to the strength of binding of adsorbed HCOOH.