Sustainable Aviation Fuel Molecules from (Hemi)Cellulose: Computational Insights into Synthesis Routes, Fuel Properties, and Process Chemistry Metrics

Author(s)Chang, Chin-Fei
Author(s)Paragian, Kristin
Author(s)Sadula, Sunitha
Author(s)Rangarajan, Srinivas
Author(s)Vlachos, Dionisios G.
Date Accessioned2024-08-28T15:32:39Z
Date Available2024-08-28T15:32:39Z
Publication Date2024-08-13
DescriptionThis article was originally published in ACS Sustainable Chemistry and Engineering. The version of record is available at: https://doi.org/10.1021/acssuschemeng.4c04199. Copyright © 2024 The Authors. Published by American Chemical Society. This publication is licensed under CC-BY-NC-ND 4.0 https://creativecommons.org/licenses/by-nc-nd/4.0/
AbstractProduction of sustainable aviation fuels (SAFs) can significantly reduce the aviation industry’s carbon footprint. Current pathways that produce SAFs in significant volumes from ethanol and fatty acids can be costly, have a relatively high carbon intensity (CI), and impose sustainability challenges. There is a need for a diversified approach to reduce costs and utilize more sustainable feedstocks effectively. Here, we map out catalytic synthesis routes to convert furanics derived from the (hemi)cellulosic biomass to alkanes and cycloalkanes using automated network generation with RING and semiempirical thermochemistry calculations. We find >100 energy-dense C8–C16 alkane and cycloalkane SAF candidates over 300 synthesis routes; the top three are 2-methyl heptane, ethyl cyclohexane, and propyl cyclohexane, although these are relatively short. The shortest, least endothermic process chemistry involves C–C coupling, oxygen removal, and hydrogen addition, with dehydracyclization of the heterocyclic oxygens in the furan ring being the most endothermic step. The global warming potential due to hydrogen use and byproduct CO2 is typically 0.7–1 kg CO2/kg SAF product; the least CO2 emitting routes entail making larger molecules with fewer ketonization, hydrogenation, and hydrodeoxygenation steps. The large number of SAF candidates highlights the rich potential of furanics as a source of SAF molecules. However, the structural dissimilarity between reactants and target products precludes pathways with fewer than six synthetic steps, thus necessitating intensified processes, integrating multiple reaction steps in multifunctional catalytic reactors.
SponsorK.P., S.D., and D.G.V. were supported as part of the Catalysis Center for Energy Innovation, an Energy Frontier Research Center funded by the US Dept. of Energy, Office of Science, Office of Basic Energy Sciences under award number DE-SC0001004. S.R. acknowledges support from the National Science Foundation (CBET program) under award numbers 2045550 and 1953245. Portions of this research were conducted on Lehigh University’s Research Computing infrastructure partially supported by NSF Award 2019035. The authors thank T.J. Xie and Eric Chen for performing density functional theory (DFT) calculations to compute the contributions of missing groups to overall enthalpy.
CitationChang, Chin-Fei, Kristin Paragian, Sunitha Sadula, Srinivas Rangarajan, and Dionisios G. Vlachos. “Sustainable Aviation Fuel Molecules from (Hemi)Cellulose: Computational Insights into Synthesis Routes, Fuel Properties, and Process Chemistry Metrics.” ACS Sustainable Chemistry & Engineering 12, no. 34 (August 26, 2024): 12927–37. https://doi.org/10.1021/acssuschemeng.4c04199.
ISSN2168-0485
URLhttps://udspace.udel.edu/handle/19716/34899
Languageen_US
PublisherACS Sustainable Chemistry and Engineering
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internationalen
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
Keywordsjet fuels
KeywordsGWP
Keywordsbiomass
Keywordssynthesis routes
Keywordsfurans
Keywordsfuels
Keywordsaffordable and clean energy
Keywordsclimate action
TitleSustainable Aviation Fuel Molecules from (Hemi)Cellulose: Computational Insights into Synthesis Routes, Fuel Properties, and Process Chemistry Metrics
TypeArticle
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