Parks, C.M. orcid.org/0000-0001-8016-474X, Alborzi, E. orcid.org/0000-0002-2585-0824, Blakey, S.G. et al. (2 more authors) (2020) Density Functional Theory calculations on copper-mediated peroxide decomposition reactions. Implications for jet fuel autoxidation. Energy & Fuels, 34 (6). pp. 7439-7447. ISSN 0887-0624
Abstract
The presence of metal impurities in jet fuel can lead to a reduction in the thermal stability of the fuel. Density functional theory (DFT) calculations are reported on the reactions of hydroperoxides with both bare Cu(I) ions and Cu(naphthenate). The reaction of Cu(naphthenate) and cumene hydroperoxide forms one product complex. The release of alkoxy radicals (RO●) from the product complex is energetically feasible. This provides a low-energy route to radical formation when compared to hydroperoxide fission. The reaction mechanisms reported here for the copper-catalyzed hydroperoxide decomposition can be used to improve current chemical kinetic models for fuel autoxidation.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2020 American Chemical Society. This is an author-produced version of a paper subsequently published in Energy and Fuels. Uploaded in accordance with the publisher's self-archiving policy. |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Mechanical Engineering (Sheffield) The University of Sheffield > Faculty of Science (Sheffield) > Department of Chemistry (Sheffield) |
Funding Information: | Funder Grant number EUROPEAN COMMISSION - HORIZON 2020 755606 |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 03 Jun 2020 10:10 |
Last Modified: | 16 Nov 2021 11:47 |
Status: | Published |
Publisher: | American Chemical Society (ACS) |
Refereed: | Yes |
Identification Number: | 10.1021/acs.energyfuels.0c00918 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:161453 |