Thermochemistry and Kinetics of the Thermal Degradation of 2-Methoxyethanol as Possible Biofuel Additives

Mohamed A. Abdel-Rahman, Nessreen Al-Hashimi, Mohamed F. Shibl, Kazunari Yoshizawa, Ahmed M. El-Nahas

研究成果: Contribution to journalArticle査読

10 被引用数 (Scopus)

抄録

Oxygenated organic compounds derived from biomass (biofuel) are a promising alternative renewable energy resource. Alcohols are widely used as biofuels, but studies on bifunctional alcohols are still limited. This work investigates the unimolecular thermal degradation of 2-methoxyethanol (2ME) using DFT/BMK and ab initio (CBS-QB3 and G3) methods. Enthalpies of the formation of 2ME and its decomposition species have been calculated. Conventional transition state theory has been used to estimate the rate constant of the pyrolysis of 2ME over a temperature range of 298–2000 K. Production of methoxyethene via 1,3-H atom transfer represents the most kinetically favored path in the course of 2ME pyrolysis at room temperature and requires less energy than the weakest C α − C β simple bond fission. Thermodynamically, the most preferred channel is methane and glycoladhyde formation. A ninefold frequency factor gives a superiority of the C α − C β bond breaking over the C γ − O β bond fission despite comparable activation energies of these two processes.

本文言語英語
論文番号4535
ジャーナルScientific reports
9
1
DOI
出版ステータス出版済み - 12 1 2019

All Science Journal Classification (ASJC) codes

  • 一般

フィンガープリント

「Thermochemistry and Kinetics of the Thermal Degradation of 2-Methoxyethanol as Possible Biofuel Additives」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル