dc.contributor.author
Lambie, Stephanie
dc.contributor.author
Low, Jian Liang
dc.contributor.author
Gaston, Nicola
dc.contributor.author
Paulus, Beate
dc.date.accessioned
2022-04-20T08:21:07Z
dc.date.available
2022-04-20T08:21:07Z
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/34739
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-34459
dc.description.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.
en
dc.format.extent
10 Seiten
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject
electrocatalysis
en
dc.subject
carbon dioxide reduction
en
dc.subject
density functional calculations
en
dc.subject
single-atom catalysis
en
dc.subject
p-block elements
en
dc.subject.ddc
500 Naturwissenschaften und Mathematik::540 Chemie::540 Chemie und zugeordnete Wissenschaften
dc.title
Catalytic Potential of Post-Transition Metal Doped Graphene-Based Single-Atom Catalysts for the CO2 Electroreduction Reaction
dc.type
Wissenschaftlicher Artikel
dcterms.bibliographicCitation.articlenumber
e202200024
dcterms.bibliographicCitation.doi
10.1002/cphc.202200024
dcterms.bibliographicCitation.journaltitle
ChemPhysChem
dcterms.bibliographicCitation.number
8
dcterms.bibliographicCitation.volume
23
dcterms.bibliographicCitation.url
https://doi.org/10.1002/cphc.202200024
refubium.affiliation
Biologie, Chemie, Pharmazie
refubium.affiliation.other
Institut für Chemie und Biochemie
refubium.funding
DEAL Wiley
refubium.note.author
Die Publikation wurde aus Open Access Publikationsgeldern der Freien Universität Berlin gefördert.
refubium.resourceType.isindependentpub
no
dcterms.accessRights.openaire
open access
dcterms.isPartOf.eissn
1439-7641