2026-04-17T03:03:19Zhttps://recercat.cat/oai/requestoai:recercat.cat:2445/1657822025-12-04T20:55:02Zcom_2072_1057col_2072_478796col_2072_478917
RECERCAT
author
Terranova, Umberto
author
Viñes Solana, Francesc
author
Leeuw, Nora H. de
author
Illas i Riera, Francesc
2020-06-16T09:49:16Z2020-04-222020-06-16T09:49:16Z
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.
cc by (c) Terranova et al., 2020 http://creativecommons.org/licenses/by/3.0/es/ info:eu-repo/semantics/openAccess
Diòxid de carboni
Teoria del funcional de densitat
Control de la contaminació
Carbon dioxide
Density functionals
Pollution prevention
Mechanisms of carbon dioxide reduction on strontium titanate perovskites
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion