Theoretical modeling of hydrochar precursor formation during the hydrothermal carbonization of sewage sludge

Guo, Shuai; Xu, Dandan; Guo, Xing‐Min; Zhao, Deng; Li, Xingcan; Liu, Tiecheng

doi:10.1016/j.fuproc.2022.107212

Cited by 14 publications

(8 citation statements)

References 50 publications

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Section: Resultsmentioning

confidence: 99%

“…47 In our previous calculations, we examined the conversion of HMF into FA and LA and identified the optimal path for this process. 40 Herein, we added water molecules to the original system to explore their effect on the hydrothermal conversion of HMF. Fig.…”

Section: Resultsmentioning

confidence: 99%

“…44,45 Previously, we performed detailed calculations for these three reactions and obtained the corresponding energy barriers. 40 Herein, explicit water molecules were added to the Comparative analysis showed that the addition of water decreased the energy barriers of the rst, second, and third dehydration steps by 16.14, 11.66, and 9.23 kcal mol −1 , respectively, and decreased the energy span of the whole transformation from 62.92 to 49.07 kcal mol −1 . Thus, the barrier of the rate-determining step (b-Fru / IM6) was significantly reduced.…”

Section: Mechanism Of the Water-catalyzed Conversion Of Fructose To Hmfmentioning

confidence: 99%

“…3 presents the previously calculated mechanism of the hydrothermal transformation of glucose to fructose. 40 We chose Path B to represent anhydrous catalysis and compared it with that calculated for water catalysis herein (Fig. 4).…”

Section: Mechanism Of the Water-catalyzed Conversion Of Glucose To Fr...mentioning

confidence: 99%

“…In our previous study, we employed glucose as a model of sludge carbohydrate hydrolysate and clarified the mechanism of its transformation into hydrochar precursors using DFT calculations. 40 Herein, we build on these results and use DFT to examine the transformation of glucose into small-molecule intermediates ( via isomerization, dehydration, and hydration) upon HTC in the presence of added water molecules, establish the related mechanism, and provide theoretical support for experimental results. Hereinafter, “water-catalyzed” refers to catalysis by molecular water.…”

Section: Introductionmentioning

confidence: 99%

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Water-catalyzed conversion of glucose to small molecules during hydrothermal carbonization: a density functional theory study

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Mechanism Of the Water-catalyzed Conversion Of Fructose To Hmfmentioning

confidence: 99%

Section: Mechanism Of the Water-catalyzed Conversion Of Glucose To Fr...mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Density functional theory simulation of heterogeneous polymerization reactions during biomass hydrothermal carbonization

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Carbonaceous microspheres formed through heterogeneous polymerization reactions during hydrothermal carbonization of biomass showed a considerable effect on the mass yield and physicochemical properties of hydrochar. In exploring the growth mechanism of carbonaceous microspheres, the heterogeneous polymerization reaction of four typical organic components (5‐hydroxymethylfurfural, furfural, phenol, and p‐xylene) with the surficial functional groups of carbonaceous microspheres was investigated using density functional theory (DFT). Nucleophilic addition and dehydration are the main forms of polymerization reactions, and the former shows a lower reaction energy barrier than the latter by 100 kJ/mol, indicating that the nucleophilic addition reactions likely occur compared to dehydration reactions. And phenol likely promotes the growth of microspheres. In addition, the surficial furan ring structure of carbonaceous microspheres opened through ring opening, hydrogen atom transfer, and molecular space structure conversion in sequence. Among these reaction steps, the furan ring opening through hydration was the rate‐limiting reaction step, which showed the highest energy barrier with a value of 394.51 kJ/mol. However, the ring opening of furan rings could form more active sites, such as carbonyl groups, for subsequent polymerization reactions, indicating an increased potential for further reactions with aqueous‐phase organic components.

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A comparison of hydrothermal carbonization versus pyrolysis-activation for sludge-derived carbon materials on physiochemical properties and electrochemical performance

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Biomass and Bioenergy

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Theoretical modeling of hydrochar precursor formation during the hydrothermal carbonization of sewage sludge

Cited by 14 publications

References 50 publications

Water-catalyzed conversion of glucose to small molecules during hydrothermal carbonization: a density functional theory study

Water-catalyzed conversion of glucose to small molecules during hydrothermal carbonization: a density functional theory study

Density functional theory simulation of heterogeneous polymerization reactions during biomass hydrothermal carbonization

A comparison of hydrothermal carbonization versus pyrolysis-activation for sludge-derived carbon materials on physiochemical properties and electrochemical performance

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