Density Functional Theory Calculations on Copper-Mediated Peroxide Decomposition Reactions: Implications for Jet Fuel Autoxidation
Research output: Contribution to journal › Article › peer-review
Authors
Colleges, School and Institutes
External organisations
- University of Sheffield
- Department of Mechanical Engineering
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.
Bibliographic note
Details
Original language | English |
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Pages (from-to) | 7439-7447 |
Number of pages | 9 |
Journal | Energy and Fuels |
Volume | 34 |
Issue number | 6 |
Publication status | Published - 18 Jun 2020 |