Skip to Main content Skip to Navigation
Journal articles

Theoretical and Experimental Study on the Inhibition of Diethyl Ether Oxidation

Abstract : The inhibition mechanism of diethyl ether oxidation was investigated both at the experimental and theoretical (Density Functional Theory-DFT) level in order to find the best inhibitor for such a process. Firstly, a detailed theoretical analysis was conducted by DFT calculations on reactions with 12 potentially effective antioxidants from different chemical classes (phenols, amines, phosphines). Results of this study show that phenolic antioxidants are the best performers to inhibit the process. In particular, the efficacy of butylated hydroxytoluene (BHT), an additive already commonly used in diethyl ether (DEE) storage, was clearly explained from a kinetic (low activation barrier) and a thermodynamic (products stabilization) point of view. The order of effectiveness of the antioxidants obtained from DFT calculations was confirmed by the complementary experimental work on DEE oxidation, conducted under accelerated conditions in autoclaves.
Document type :
Journal articles
Complete list of metadata
Contributor : Gestionnaire Civs Connect in order to contact the contributor
Submitted on : Thursday, February 15, 2018 - 4:46:44 PM
Last modification on : Thursday, June 9, 2022 - 2:30:05 PM




Stefania Di Tommaso, Patricia Rotureau, Wassila Benaissa, Peggy Gruez, Carlo Adamo. Theoretical and Experimental Study on the Inhibition of Diethyl Ether Oxidation. Energy & Fuels, American Chemical Society, 2014, 28 (4), pp.2821 - 2829. ⟨10.1021/ef402508s⟩. ⟨ineris-01710187⟩



Record views