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

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

doi:10.51316/jca.2022.006

Authors

Nguyen Trong Nghia School of Chemical Engineering, Hanoi University of Science and Technology, Vietnam Author
Nguyen Duc Trung School of Chemical Engineering, Hanoi University of Science and Technology, Vietnam Author
Tran Thi Thoa School of Chemical Engineering, Hanoi University of Science and Technology, Vietnam Author
Phan Thi Thuy Vinh University Author

DOI:

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

Keywords:

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

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.

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