Catalytic Potential of Post-Transition Metal Doped Graphene-Based Single-Atom Catalysts for the CO 2 Electroreduction Reaction.
Stephanie G LambieJian Liang LowNicola GastonBeate PaulusPublished in: Chemphyschem : a European journal of chemical physics and physical chemistry (2022)
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.
Keyphrases
- transition metal
- highly efficient
- density functional theory
- molecular dynamics
- metal organic framework
- electron transfer
- quantum dots
- gold nanoparticles
- heavy metals
- ionic liquid
- aqueous solution
- pet ct
- molecularly imprinted
- visible light
- label free
- room temperature
- human health
- sensitive detection
- risk assessment
- reduced graphene oxide
- climate change
- transcription factor
- crystal structure