The mechanism of glucose conversion to 5-hydroxymethylfurfural catalyzed by metal chlorides in ionic liquid: A theoretical study

Multiscale molecular modeling can be an effective tool to aid the development of biomass conversion technology: A perspective

“…Two possible mechanisms, one going through an open chain sugar form and one via 5-member ring sugar intermediate, are predicted and suggested that solvent dynamics could affect the rate limiting hydride transfer step in the dehydration reaction. Similarly, Guan et al (2011) implemented DFT calculations to demonstrate that dehydration of fructose to HMF proceeds via a closed ring mechanism.…”

New Frontiers in the Catalytic Synthesis of Levulinic Acid: From Sugars to Raw and Waste Biomass as Starting Feedstock

“…Antal et al proposed that 5-HMF is produced from fructose via cyclic intermediates [19]. Recent studies have further confirmed that 5-HMF originates from the acid-catalyzed dehydration of C 6 -sugars in the furanose form [20,21]. The first step is the formation of 5-HMF by a triple dehydration step.…”

Unveiling the initial pyrolytic mechanisms of cellulose by DFT study

“…The ways to generate CO 2 and CO can refer to Liu et al work [26]. Moreover, effects of catalysts on cellulose pyrolysis are also studied at molecular level employing DFT method [27,28], which makes a further step to unravel the intrinsic mechanism of cellulose pyrolysis. However, the mechanisms of initial steps of cellulose pyrolysis are still covered with mysteries without reaching consensus as we mentioned above.…”