The DOI matches its Crossref record; 5 of the 5 references it cites were found in a registry or an index.
Unraveling the Reactions that Unravel Cellulose
Abstract
For over 90 years, researchers have postulated mechanisms for the cleavage of cellulose's glycosidic bonds and resulting formation of levoglucosan without reaching consensus. These reactions are key primary reactions in thermal processes for the production of carbon-neutral, renewable transportation fuels. Previous literature reports have proposed a variety of mainly heterolytic and homolytic mechanisms, but there has been insufficient evidence to settle the debate. Using density functional theory (DFT) methods and implicit solvent, we compared the likelihood of forming either radical or ionic intermediates. We discovered a concerted reaction mechanism that is more favorable than previously proposed mechanisms and is in better alignment with experimental findings. This new understanding of the mechanism of cellulose thermal decomposition opens the door to accurate process modeling and educated catalyst design, which are vital steps toward producing more cost-efficient renewable energy.
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Cites
Pyrolysis of Wood/Biomass for Bio-oil: A Critical Review
Mohan, D., Pittman, C. U., & Steele, P. H. (2006) · Energy & Fuels · doi:10.1021/ef0502397 · Cited by 5,663
An Evaluation of Harmonic Vibrational Frequency Scale Factors
Merrick, J. P., Moran, D., & Radom, L. (2007) · The Journal of Physical Chemistry A · doi:10.1021/jp073974n · Cited by 2,735
Modeling chemical and physical processes of wood and biomass pyrolysis
DIBLASI, C. (2008) · Progress in Energy and Combustion Science · doi:10.1016/j.pecs.2006.12.001 · Cited by 1,752
Kinetic modeling of biomass pyrolysis
Várhegyi, G., Antal, M. J., Jakab, E., & Szabó, P. (1997) · Journal of Analytical and Applied Pyrolysis · doi:10.1016/s0165-2370(96)00971-0 · Cited by 545
Beste, A., & Buchanan, A. C. (2009) · The Journal of Organic Chemistry · doi:10.1021/jo9001307 · Cited by 168
Cited by
Lignocellulosic biomass pyrolysis mechanism: A state-of-the-art review
Wang, S., Dai, G., Yang, H., & Luo, Z. (2017) · Progress in Energy and Combustion Science · doi:10.1016/j.pecs.2017.05.004 · Cited by 2,595
A mechanistic model of fast pyrolysis of glucose-based carbohydrates to predict bio-oil composition
Vinu, R., & Broadbelt, L. J. (2012) · Energy & Environmental Science · doi:10.1039/c2ee22784c · Cited by 364
Self-citationA mechanistic model of fast pyrolysis of hemicellulose
Zhou, X., Li, W., Mabon, R., & Broadbelt, L. J. (2018) · Energy & Environmental Science · doi:10.1039/c7ee03208k · Cited by 240
Self-citationAnsari, K. B., Arora, J. S., Chew, J. W., Dauenhauer, P. J., & Mushrif, S. H. (2019) · Industrial & Engineering Chemistry Research · doi:10.1021/acs.iecr.9b00920 · Cited by 198
Recent Progress in Quantum Chemistry Modeling on the Pyrolysis Mechanisms of Lignocellulosic Biomass
Hu, B., Zhang, B., Xie, W.-L., Jiang, X.-Y., Liu, J., & Lu, Q. (2020) · Energy & Fuels · doi:10.1021/acs.energyfuels.0c01948 · Cited by 161
Metadata
- Authors
- Mayes, H. B., & Broadbelt, L. J.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2012-06-22
- Volume
- 116
- Issue
- 26
- Pages
- 7098-7106
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2324238468
- Cited by
- 209
- References
- 5
- FWCI
- 8.20
- Type
- journal article
- Language
- en
- Open access
- closed
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