Abstract
The conversion of glucose, fructose, and cellulose to 5-hydroxymethylfurfural (HMF) was studied under hot compressed water. The effect of acid (H3PO4) and base (NaOH) catalysts was examined by combining experimental and theoretical studies. The experimental results showed that formation of HMF from fructose is more facile than that from glucose and cellulose. The density functional calculations explained the effect of catalysts on reaction mechanism and energy profile of glucose transformation. The ring-opening of β-glucose is predicted as the rate-limiting step in non-catalytic system, while the tautomerization or the hydride-shift is the rate-limiting step in the basic and acidic conditions, respectively.
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