Mechanism studies on β-d-glucopyranose pyrolysis by density functional theory methods

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

“…They proposed two series of reactions containing seven pathways which would lead to the formation of smaller molecular products such as hydroxyacetaldehyde, acetol and 5-hydroxymethylfurfural. Their calculations suggested that the formation of formic acid, acetic acid and furfural is associated with higher activation energy than those mentioned earlier (Zhang et al, 2014). Researchers have also investigated the dehydration of cellulose using cellotriose as model compound and DFT (Zhang et al, 2011a).…”

Unveiling the initial pyrolytic mechanisms of cellulose by DFT study

“…Because of this character and with purpose of reducing the computing time, it is feasible to employ the ␤-d-glucopyranose (monomer of cellulose) as the model compound [25,29,30]. However, such a simplified model is not suitable for investigating b-1, 4-glycosidic bonds in cellulose.…”

“…HAA, which is regarded as a main outcome during cellulose pyrolysis, is generated through pathway 7. Ethenediol (P9) and HAA are produced via H transformation mechanism in pathway 8 based on reaction pathway [25]. In order to explore the effect caused by water, the hydrolysis reaction is considered in pathway 9.…”

“…A detailed comparison between different mechanisms of forming levoglucosan was conducted by [23] to show that it is more favorable with a low energy barrier of 52.7 Kcal/mol than previous proposed ones. The mechanisms of forming some low weight molecular products, such as HAA, acetol, formic acid, acetic acid and furfural, were investigated using theoretical analysis and calculation [25]. The ways to generate CO 2 and CO can refer to Liu et al work [26].…”

High-temperature decomposition of the cellulose molecule: a stochastic molecular dynamics study

“…the elementary reaction mechanisms underlying pyrolysis, is regarded as one of the fundamental challenges for a thorough understanding of cellulose (and in general polymer) pyrolysis (Mettler et al 2012b). In the recent years, there have been attempts to complement the experimental data on cellulose pyrolysis through electronic structure calculations and atomistic simulations that are capable, one way or the other, of capturing individual chemical reactions that occur during the decomposition process (Liu et al 2011b;Zhang et al 2011b;Mayes and Broadbelt 2012;Agarwal et al 2012;Hosoya and Sakaki 2013;Zhang et al 2014;Murillo et al 2015;Zhang et al 2015a, b;Zheng et al 2016). This is a formidable challenge, as the pyrolysis chemistry of cellulose is highly complex, involving thousands of chemical reactions and yielding hundreds of volatile species (Zhou et al 2014).…”