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Methanol formation from CO2 catalyzed by Fe3S4{111}: formate versus hydrocarboxyl pathways

Roldan Martinez, Alberto and de Leeuw, Nora H. 2016. Methanol formation from CO2 catalyzed by Fe3S4{111}: formate versus hydrocarboxyl pathways. Faraday Discussions 188 , pp. 161-180. 10.1039/C5FD00186B

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Abstract

Carbon capture and utilisation is one of the most promising techniques to minimize the impact of the increasing amount of carbon dioxide in the atmosphere. Recently, the mineral greigite was shown to be capable of catalysing CO2 conversion, leading to useful small organic molecules. Here, we have carried out a systematic study of the adsorption and selective reduction of CO2 on the Fe3S4{111} surface. We have considered both formate and hydrocarboxyl key intermediates leading to different reaction pathways via Eley-Rideal and Langmuir-Hinshelwood mechanisms and we have built a kinetic model considering the wide range of intermediates in the reaction network. Our results show that the mechanism to produce formic acid takes place via a formate intermediate mostly on FeA sites, while methanol is formed via hydrocarboxyl intermediates on FeB sites. From the kinetic model we have derived a reaction constant comparison and determined the limiting step rates. The overall process takes place under very mild conditions, requiring only a small energy input that might come from a chemiosmotic potential.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Advanced Research Computing @ Cardiff (ARCCA)
Chemistry
Subjects: Q Science > QD Chemistry
Publisher: Royal Society of Chemistry
ISSN: 1359-6640
Funders: EPSRC
Date of First Compliant Deposit: 30 March 2016
Date of Acceptance: 30 November 2015
Last Modified: 25 Dec 2017 20:54
URI: http://orca.cf.ac.uk/id/eprint/83576

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