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- W2331717726 abstract "As biomass pyrolysis is a promising technology for producing renewable fuels, mechanistic descriptions of biomass thermal decomposition are of increasing interest. While previous studies have demonstrated that glucose is a key primary intermediate and have elucidated many important elementary mechanisms in its pyrolysis, key questions remain. For example, there are several proposed mechanisms for evolution of an important product and platform chemical, 5-hydroxymethylfurfural (5-HMF), but evaluation with different methodologies has hindered comparison. We evaluated a host of elementary mechanisms using a consistent quantum mechanics (QM) level of theory and reveal a mechanistic understanding of this important pyrolysis pathway. We also describe a novel route as a target for catalyst design, as it holds the promise of a more selective pathway to 5-HMF from glucose. We further demonstrate the effect of conformational and structural isomerization on dehydration reactivity. Additionally, we combined QM and ex..." @default.
- W2331717726 created "2016-06-24" @default.
- W2331717726 creator A5018268999 @default.
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- W2331717726 creator A5054861635 @default.
- W2331717726 creator A5060365553 @default.
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- W2331717726 date "2014-05-15" @default.
- W2331717726 modified "2023-10-01" @default.
- W2331717726 title "The Alpha–Bet(a) of Glucose Pyrolysis: Computational and Experimental Investigations of 5-Hydroxymethylfurfural and Levoglucosan Formation Reveal Implications for Cellulose Pyrolysis" @default.
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- W2331717726 doi "https://doi.org/10.1021/sc500113m" @default.
- W2331717726 hasPublicationYear "2014" @default.
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