Journal
ENERGY & FUELS
Volume 32, Issue 4, Pages 4139-4148Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.energyfuels.7b03239
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Funding
- Australian Research Council through Discovery Grant [DP1096802]
- Australian Government
- Australian Research Council [DP1096802] Funding Source: Australian Research Council
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The mechanism and energetics of furan decomposition via the opening of the five-membered ring structure in dilute acid solution were investigated using density functional Car-Parrinello molecular dynamics combined with metadynamics simulations. Diffusion of an acidic proton from the aqueous medium leading to the formation of a protonated furan is found to be the rate-limiting step of the ring-opening process, with protonation at the C-alpha position being 7 kcal mol(-1) less activated than that at the C-beta, position. Protonation at the C-alpha position results in the formation of 2,5-dihydro-2-furanol or 2,3-dihydro-3-furanol via nucleophilic attack by a solvent molecule. Subsequent protonation of the furanols at the ring oxygen initiates the opening of the furanic ring, leading to the formation of 4-hydroxy-2-butenal.
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