Study of the Mechanism of Hydrolysis of Hemicellulose from Lignocellulose during Alkali Thermal Pretreatment by Density Functional Theory and Experiment
Bobing Tian,
Jiahua Mao,
Mingfu Zu
et al.
Abstract:The covalent bond fracture of hemicellulose leads to hemicellulose hydrolysis during lignocellulosic alkali thermal pretreatment, which has not previously been reported. Density functional theory was used to study the mechanism of hydrolysis of the hemicellulose model compounds under alkali conditions. There are four reaction paths for xylose formation, among which the reaction path with the lowest energy barrier is that in which the nucleophile captures H30 to generate water. The deprotonated hydroxyl group a… Show more
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