Theoretical Kinetics Study of The HO2 and C2H5OH: Hydrogen Abstraction Reaction

Nguyen Trong Nghia

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Published Mar 9, 2020
DOI: https://doi.org/10.25073/2588-1124/vnumap.4458

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NGHIA, Nguyen Trong. Theoretical Kinetics Study of The HO2 and C2H5OH: Hydrogen Abstraction Reaction. VNU Journal of Science: Mathematics - Physics, [S.l.], v. 36, n. 1, mar. 2020. ISSN 2588-1124. Available at: <https://js.vnu.edu.vn/MaP/article/view/4458>. Date accessed: 23 apr. 2024. doi: https://doi.org/10.25073/2588-1124/vnumap.4458.
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Vol 36 No 1
Section
Original Articles

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Abstract

C2H5OH has been using as an alternative fuel for decades; HO2 also plays a pivotal role in the combustion. The kinetics and mechanism for the reaction between C2H5OH and HO2 radical have been investigated using the molecular parameters for the reactants, transition states and products predicted at the CCSD(T)//B3LYP/6-311++G(3df,2p) level of theory. There are ten pair products have been found including C2H5O + H2O2 (PR1), CH3CHOH + H2O2 (PR2), CH2CH2OH + H2O2 (PR3), CH3CH2OOOH + H (PR4), C2H5 + HOOOH (PR5), CH3CH2OOH + OH (PR6), CH3CH(OH)OOH + H (PR7), HOCH2CH2OH + H (PR8), HOOCH3 + CH2OH (PR9), and CH3 + HOOCH2OH (PR10) in which the second and third ones are the major channels. The rate constants and branching ratios for all H-abstraction reactions have been calculated using the conventional transition state theory with asymmetric Eckart tunneling corrections for the temperature ranging from 298 to 2000 K.

Keywords: DFT, C2H5OH, HO2, potential energy surface, kinetics

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