Theoretical kinetics of hydrogen abstraction and hydroperoxyl addition reactions of 3-hexene by hydroperoxyl radicals

Wu Jin; Chaowei Tang; Feiyu Yang; Ying Jia Zhang; Jianzhong Li; Zuohua Huang

doi:10.1016/j.fuel.2020.118191

Theoretical kinetics of hydrogen abstraction and hydroperoxyl addition reactions of 3-hexene by hydroperoxyl radicals

Wu Jin
, Chaowei Tang
, Feiyu Yang
, Ying Jia Zhang
, Jianzhong Li
, Zuohua Huang

School of Energy and Power Engineering

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

The reaction kinetics of alkenes + hydroperoxyl (HȮ₂) system is of importance to low/intermediate temperature chemistry of alkanes. This work is a follow up of our previous study on 3-hexene + ȮH [1],. The rate coefficients were determined using the canonical variational transition-state theory. Results revealed that the asymmetric geometry of the HȮ₂ radical generated numerous reaction sub-channels. The rate coefficients, with a conservative uncertainty (factor of 5), were obtained to develop the detailed chemical mechanism of 3-hexene. Additionally, potential energy surface, minimum reaction path, adiabatic ground-state energy, and activation free Gibbs energy change (ΔG) calculations were also performed.

Original language	English
Article number	118191
Journal	Fuel
Volume	277
DOIs	https://doi.org/10.1016/j.fuel.2020.118191
State	Published - 1 Oct 2020

Keywords

3-Hexene
HȮ addition
Rate coefficients
Transition state theory

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10.1016/j.fuel.2020.118191

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@article{f9563a342c7e44bcac97f71c14d73280,

title = "Theoretical kinetics of hydrogen abstraction and hydroperoxyl addition reactions of 3-hexene by hydroperoxyl radicals",

abstract = "The reaction kinetics of alkenes + hydroperoxyl (HȮ2) system is of importance to low/intermediate temperature chemistry of alkanes. This work is a follow up of our previous study on 3-hexene + ȮH [1],. The rate coefficients were determined using the canonical variational transition-state theory. Results revealed that the asymmetric geometry of the HȮ2 radical generated numerous reaction sub-channels. The rate coefficients, with a conservative uncertainty (factor of 5), were obtained to develop the detailed chemical mechanism of 3-hexene. Additionally, potential energy surface, minimum reaction path, adiabatic ground-state energy, and activation free Gibbs energy change (ΔG) calculations were also performed.",

keywords = "3-Hexene, HȮ addition, Rate coefficients, Transition state theory",

author = "Wu Jin and Chaowei Tang and Feiyu Yang and Zhang, \{Ying Jia\} and Jianzhong Li and Zuohua Huang",

note = "Publisher Copyright: {\textcopyright} 2020 Elsevier Ltd",

year = "2020",

month = oct,

day = "1",

doi = "10.1016/j.fuel.2020.118191",

language = "英语",

volume = "277",

journal = "Fuel",

issn = "0016-2361",

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}

TY - JOUR

T1 - Theoretical kinetics of hydrogen abstraction and hydroperoxyl addition reactions of 3-hexene by hydroperoxyl radicals

AU - Jin, Wu

AU - Tang, Chaowei

AU - Yang, Feiyu

AU - Zhang, Ying Jia

AU - Li, Jianzhong

AU - Huang, Zuohua

PY - 2020/10/1

Y1 - 2020/10/1

N2 - The reaction kinetics of alkenes + hydroperoxyl (HȮ2) system is of importance to low/intermediate temperature chemistry of alkanes. This work is a follow up of our previous study on 3-hexene + ȮH [1],. The rate coefficients were determined using the canonical variational transition-state theory. Results revealed that the asymmetric geometry of the HȮ2 radical generated numerous reaction sub-channels. The rate coefficients, with a conservative uncertainty (factor of 5), were obtained to develop the detailed chemical mechanism of 3-hexene. Additionally, potential energy surface, minimum reaction path, adiabatic ground-state energy, and activation free Gibbs energy change (ΔG) calculations were also performed.

AB - The reaction kinetics of alkenes + hydroperoxyl (HȮ2) system is of importance to low/intermediate temperature chemistry of alkanes. This work is a follow up of our previous study on 3-hexene + ȮH [1],. The rate coefficients were determined using the canonical variational transition-state theory. Results revealed that the asymmetric geometry of the HȮ2 radical generated numerous reaction sub-channels. The rate coefficients, with a conservative uncertainty (factor of 5), were obtained to develop the detailed chemical mechanism of 3-hexene. Additionally, potential energy surface, minimum reaction path, adiabatic ground-state energy, and activation free Gibbs energy change (ΔG) calculations were also performed.

KW - 3-Hexene

KW - HȮ addition

KW - Rate coefficients

KW - Transition state theory

UR - https://www.scopus.com/pages/publications/85085498317

U2 - 10.1016/j.fuel.2020.118191

DO - 10.1016/j.fuel.2020.118191

M3 - 文章

AN - SCOPUS:85085498317

SN - 0016-2361

VL - 277

JO - Fuel

JF - Fuel

M1 - 118191

ER -

Theoretical kinetics of hydrogen abstraction and hydroperoxyl addition reactions of 3-hexene by hydroperoxyl radicals

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