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Hydride pinning pathway in the hydrogenation of CO2 into formic acid on dimeric tin dioxide

Sarma, Plaban Jyoti, Dey Baruah, Satyajit, Logsdail, Andrew and Deka, Ramesh Chandra 2019. Hydride pinning pathway in the hydrogenation of CO2 into formic acid on dimeric tin dioxide. ChemPhysChem 20 (5) , pp. 680-686. 10.1002/cphc.201801194

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Abstract

Capture of CO2 and its conversion into organic feedstocks are increasingly needed as society moves towards a renewable energy economy. Here, a hydride‐assisted selective reduction pathway is proposed for the conversion of CO2 to formic acid (FA) over SnO2 monomers and dimers. Our density functional theory calculations infer a strong chemisorption of CO2 on SnO2 clusters forming a carbonate structure, whereas heterolytic cleavage of H2 provides a new pathway for the selective reduction of CO2 to formic acid at low overpotential. Among the two investigated pathways for reduction of CO2 to HCOOH, the hydride pinning pathway is found promising with a unique selectivity for HCOOH. The negatively‐charged hydride forms on the cluster during the dissociation of H2 and facilitates the formation of a formate intermediate, which determines the selectivity for FA over the alternative CO and H2 evolution reaction. It is confirmed that SnO2 clusters exhibit a different catalytic behaviour from their surface equivalents, thus offering promise for future work investigating the reduction of CO2 to FA via a hydride pinning pathway at low overpotential and CO2 capturing.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Advanced Research Computing @ Cardiff (ARCCA)
Cardiff Catalysis Institute (CCI)
Publisher: Wiley-VCH Verlag
ISSN: 1439-4235
Date of First Compliant Deposit: 5 February 2019
Date of Acceptance: 11 January 2019
Last Modified: 27 Mar 2020 13:29
URI: http://orca.cf.ac.uk/id/eprint/119193

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