期刊
ENERGY & FUELS
卷 34, 期 6, 页码 7439-7447出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.energyfuels.0c00918
关键词
-
资金
- EU Clean Sky 2 programme FINCAP (Fuel INjector Coking and Autoxidation Prediction) [755606]
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 center dot) 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.
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