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.
|Number of pages||9|
|Journal||Energy and Fuels|
|Publication status||Published - 18 Jun 2020|
Bibliographical noteFunding Information:
The work described in this paper was funded by the EU Clean Sky 2 programme FINCAP (Fuel INjector Coking and Autoxidation Prediction), grant number 755606.
Copyright © 2020 American Chemical Society.
Copyright 2020 Elsevier B.V., All rights reserved.
ASJC Scopus subject areas
- Chemical Engineering(all)
- Fuel Technology
- Energy Engineering and Power Technology