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2020-04-22

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cc by (c) Terranova et al., 2020
Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/165782

Mechanisms of carbon dioxide reduction on strontium titanate perovskites

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https://doi.org/10.1039/D0TA01502D

Abstract

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.

Subject

Diòxid de carboni, Teoria del funcional de densitat, Control de la contaminació

Subject (English)

Carbon dioxide, Density functionals, Pollution prevention

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Articles publicats en revistes (Ciència dels Materials i Química Física)
Publicacions de projectes de recerca finançats per la UE

Citation

TERRANOVA, Umberto, et al. Mechanisms of carbon dioxide reduction on strontium titanate perovskites. Journal of Materials Chemistry A. 2020. Vol. 8, num. 18, pags. 9392-9398. ISSN 2050-7488. [consulted: 11 of August of 2026]. Available at: https://hdl.handle.net/2445/165782

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