Molecular Dynamic Simulation Study on Thermal Decomposition Mechanism of Cellulose

Huang, Jinbao; Hong, Tao; Zeng, Guisheng; Xie, Yuan; Liu, Weimin

doi:10.14233/ajchem.2013.14157

Cited by 8 publications

(10 citation statements)

References 12 publications

(13 reference statements)

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“…Furthermore, the hydroxyl group on CC is gradually converted to carbonyl due to the instability, prompting the appearance of CO at 240°C, which is consistent with FTIR and XPS results. Subsequently, as the temperature goes up to 300°C, some of levoglucosan is transformed into 5‐HMF (5‐hydroxymethyl furfural) 53,68‐70 . The rest of levoglucan and carbon fragments would convert to smaller fragments of lower molecular weight (alkenes, aldehydes, alcohols, etc.)…”

Section: Resultsmentioning

confidence: 99%

“…The rest of levoglucan and carbon fragments would convert to smaller fragments of lower molecular weight (alkenes, aldehydes, alcohols, etc.) through decomposition, reorganization, dehydration, and decarbonization 53,68,71 . When the temperature reaches 400°C, an aromatic structure is generated through polymerization, intramolecular condensation and aromatization of alkene and aldehyde on adjacent fibers, facilitating the development of cross‐linked structures 68 .…”

Section: Resultsmentioning

confidence: 99%

“…through decomposition, reorganization, dehydration, and decarbonization 53,68,71 . When the temperature reaches 400°C, an aromatic structure is generated through polymerization, intramolecular condensation and aromatization of alkene and aldehyde on adjacent fibers, facilitating the development of cross‐linked structures 68 . Meanwhile, the 5‐HMF is further aromatized to form aromatic structure 71,72 .…”

Section: Resultsmentioning

confidence: 99%

“…Subsequently, as the temperature goes up to 300 C, some of levoglucosan is transformed into 5-HMF (5-hydroxymethyl furfural). 53,[68][69][70] The rest of levoglucan and carbon fragments would convert to smaller fragments of lower molecular weight (alkenes, aldehydes, alcohols, etc.) through decomposition, reorganization, dehydration, and decarbonization.…”

Section: Pyrolysis Stage Of Cnfmentioning

confidence: 99%

“…53,68,71 When the temperature reaches 400 C, an aromatic structure is generated through polymerization, intramolecular condensation and aromatization of alkene and aldehyde on adjacent fibers, facilitating the development of cross-linked structures. 68 Meanwhile, the 5-HMF is further aromatized to form aromatic structure. 71,72 And the formation of a stable threedimensional carbon skeleton structure by cross-linking facilitates the transfer of electrons, providing a good selfsupporting anode material for the preparation of lithiumion batteries.…”

Section: Pyrolysis Stage Of Cnfmentioning

confidence: 99%

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Self‐standing hard carbon anode derived from hyper‐linked nanocellulose with high cycling stability for lithium‐ion batteries

Sun

et al. 2021

EcoMat

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The utilization of binders has severely hindered ionic diffusion and electron transfer in the traditional lithium-ion battery. Herein, a self-standing hard carbon film using nanocellulose as precursor has been constructed as binder-free electrodes via two-step thermal treatment. The cyclization and aromatization of small molecular fragments promote the formation of hyper-crosslinked framework with abundant welded junctions. Importantly, carbon nanofibers not only serve as an inter-connected conductive network for fast electron transfer, but also as an interlinked mechanical skeleton for convenient Li + diffusion and electrode structural stability. Furthermore, the optimized carbon film, with accessible redox-active carbonyl groups (C O) and abundant micropores, is beneficial for Li + accommodation. It exhibits high reversible capacity of 513.1 mAh g −1 at 50 mA g −1 and excellent cycle stability to extend over 1000 cycles without signs of decay. This study provides an efficient strategy for the design of high-performance biomass-derived anode materials with stablestructure for alkaline batteries.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%