Carregant...
Fitxers
Tipus de document
ArticleVersió
Versió publicadaData de publicació
Llicència de publicació
Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/165782
Mechanisms of carbon dioxide reduction on strontium titanate perovskites
Títol de la revista
Director/Tutor
ISSN de la revista
Títol del volum
Recurs relacionat
Resum
Strontium titanate (SrTiO3) is a promising material for the light-driven conversion of carbon dioxide (CO2) into renewable fuels. However, the mechanisms of the relevant reactions are not yet well understood. In this work, we have used density functional theory calculations to explore CO2 reduction on the (001) surface of the SrTiO3 photocatalyst. Our results indicate that, in contrast to COOH, the formation of a HCOO or CO2− intermediate is thermodynamically hindered, which is consistent with the fact that formic acid (HCOOH) is not a major product in the experiments reported in the literature. We show that a pathway to carbon monoxide (CO) is instead possible, and that the formation of COOH is the rate-limiting step. Finally, we suggest that substitutional doping of Sr ions represents a promising approach to lower the energy barrier of the COOH formation.
Matèries (anglès)
Citació
Citació
TERRANOVA, Umberto, VIÑES SOLANA, Francesc, LEEUW, Nora h. de, ILLAS I RIERA, Francesc. Mechanisms of carbon dioxide reduction on strontium titanate perovskites. _Journal of Materials Chemistry A_. 2020. Vol. 8, núm. 18, pàgs. 9392-9398. [consulta: 25 de gener de 2026]. ISSN: 2050-7488. [Disponible a: https://hdl.handle.net/2445/165782]