Journal article
Theoretical study of unimolecular decomposition of catechol
The Journal of Physical Chemistry A, Vol.114(2), pp.1060-1067
2010
Abstract
This study develops the reaction pathway map for the unimolecular decomposition of catechol, a model compound for various structural entities present in biomass, coal, and wood. Reaction rate constants at the high-pressure limit are calculated for the various possible initiation channels. It is found that catechol decomposition is initiated dominantly via hydroxyl H migration to a neighboring ortho carbon bearing an H atom. We identify the direct formation of o-benzoquinone to be unimportant at all temperatures, consistent with the absence of this species from experimental measurements. At temperatures higher than 1000 K, water elimination through concerted expulsion of a hydroxyl OH together with an ortho H becomes the most significant channel. Rice-Ramsperger-Kassel-Marcus simulations are performed to establish the branching ratio between these two important channels as a function of temperature and pressure. All unimolecular routes to the reported major experimental products (CO, 1,3-C4H6 and cyclo-C 5H6) are shown to incur large activation barriers. The results presented herein should be instrumental in gaining a better understanding of the decomposition behavior of catechol-related compounds.
Details
- Title
- Theoretical study of unimolecular decomposition of catechol
- Authors/Creators
- M. Altarawneh (Author/Creator) - Al-Hussein Bin Talal UniversityB.Z. Dlugogorski (Author/Creator) - Al-Hussein Bin Talal UniversityE.M. Kennedy (Author/Creator) - Al-Hussein Bin Talal UniversityJ.C. Mackie (Author/Creator) - Al-Hussein Bin Talal University
- Publication Details
- The Journal of Physical Chemistry A, Vol.114(2), pp.1060-1067
- Publisher
- American Chemical Society
- Identifiers
- 991005540990507891
- Copyright
- © 2010 American Chemical Society.
- Murdoch Affiliation
- Murdoch University
- Language
- English
- Resource Type
- Journal article
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- Citation topics
- 7 Engineering & Materials Science
- 7.139 Energy & Fuels
- 7.139.89 Gasification
- Web Of Science research areas
- Chemistry, Physical
- Physics, Atomic, Molecular & Chemical
- ESI research areas
- Chemistry