A theoretical study on the kinetics for ethanol reaction with formyl radical

Nguyen Trong Nghia, Nguyen Duc Trung, Tran Thi Thoa, Phan Thi Thuy

Abstract


C2H5OH is one of important renewable fuels. The mechanism for the C2H5OH + HCO reaction has been investigated by a potential energy surface calculation at the B3LYP/aug-cc-pVTZ (optimization) and CCSD(T)/cc-pVTZ (single-point) levels. Our results show that the HCO free radical can abstract the H atoms in the OH group giving CH3CH2O + CH2O or in the CH2 group giving CH3CHOH + CH2O. The rate constant results by TST calculations considering tunneling corrections show that the second pathway is dominate in all the calculation temperature range of 300-2000K.

Keywords


Reaction mechanism; formyl radical (HCO); ethanol (C2H5OH); PES

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References


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DOI: https://doi.org/10.51316/jca.2022.006

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