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Mechanisms of carbon dioxide reduction on strontium titanate perovskites

Terranova, Umberto, Viñes, Francesc, De Leeuw, Nora Henriette and Illas, Francesc 2020. Mechanisms of carbon dioxide reduction on strontium titanate perovskites. Journal of Materials Chemistry A 8 , pp. 9392-9398. 10.1039/D0TA01502D

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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.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Publisher: Royal Society of Chemistry
ISSN: 2050-7488
Funders: EPSRC
Date of First Compliant Deposit: 30 April 2020
Date of Acceptance: 21 April 2020
Last Modified: 30 Jun 2020 14:47
URI: http://orca.cf.ac.uk/id/eprint/131343

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