Journal
TOPICS IN CATALYSIS
Volume 55, Issue 3-4, Pages 218-226Publisher
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11244-012-9790-6
Keywords
Glucose; HMF; Condensation reaction; Dehydration reaction; Isomerization; Mutarotation
Categories
Funding
- NSF [CBET 0844882, CBET 1137795]
- Department of Energy Office of the Biomass Program via National Renewable Energy Laboratory [ZCO-7-77386-01]
- Direct For Computer & Info Scie & Enginr
- Division Of Computer and Network Systems [0959124] Funding Source: National Science Foundation
- Div Of Chem, Bioeng, Env, & Transp Sys
- Directorate For Engineering [1137795] Funding Source: National Science Foundation
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The mechanisms and energetics for Bronsted acid-catalyzed glucose condensation, dehydration and isomerization reactions were discussed based on our earlier CPMD-MTD simulation results. Glucose condensation reaction is initiated by the protonation of C1-OH, whereas both dehydration and isomerization reactions are initiated by the protonation of C2-OH to form a common 5-member ring intermediate. Glucose dehydration to form HMF occurs via the direct cyclic mechanism, rather than via the open chain mechanism converting glucose to fructose then to HMF. Fructose is formed via a 1,2 hydride shift process following the formation of 5-member ring intermediate. The barriers for Bronsted acid-catalyzed glucose reactions are largely solvent induced due to the competition for proton from the solvent molecules.
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