Study of quantum chemistry calculation simulation for the effect of electric field on the kerogen molecular decomposition

Tian, Zhongxun; Chen, Bin; Qiu, Xihe; Liu, Weijun; Guo, Yun

doi:10.1016/j.fuel.2022.123584

Cited by 10 publications

(3 citation statements)

References 60 publications

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“…ESP analysis on the van der Waals surface (0.001 au contours electronic density) , was further performed. Molecular clusters with the stable structure of HMP interacting with H 2 O and EA are shown in Figure .…”

Section: Resultsmentioning

confidence: 99%

“…ESP analysis on the van der Waals surface (0.001 au contours electronic density) 54,55 H 2 dissociation has an important impact on the hydrogenation process, sometimes even a controlling step that determines the reaction rate. Therefore, the process of H 2 From the above-mentioned discussion, it can be seen that the solvents (EA and H 2 O) have a more significant change on the energy barrier of the HMP hydrogenation process and have little effect on the energy barrier of H 2 dissociation.…”

Section: ■ Introductionmentioning

confidence: 99%

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Solvent-Controlled Product Distribution in Vanillin Hydrogenation over a N-Doped Carbon-Supported Nickel Catalyst

Luo

Sun

Tang

et al. 2023

Ind. Eng. Chem. Res.

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Solvent-controlled hydrogenation of vanillin to 4-hydroxymethyl-2-methoxyphenol (HMP) or 2-methoxy-4-methylphenol (MMP) is an attractive topic in the field of bio-oil utilization. Herein, a nickel-based catalyst supported on a N-doped carbon material (Ni-N-C) was prepared by facile ball milling mixing and subsequent high-temperature calcination. The as-prepared Ni-N-C800 catalyst showed more than 99% MMP yield and good stability using pure H2O as a solvent under the given conditions. By using the mixed solvent H2O/ethyl acetate with a volume ratio of 1:5, the hydrogenation was conveniently tuned to produce the intermediate product HMP. Density functional theory (DFT) calculations further showed that the intermolecular forces of HMP interacting with ethyl acetate were much stronger than those interacting with H2O. Ethyl acetate could raise the energy barrier to keep vanillin hydrogenation in the intermediate HMP stage, and H2O reduced the energy barrier to accelerate the final product MMP formation.

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Section: Resultsmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

Solvent-Controlled Product Distribution in Vanillin Hydrogenation over a N-Doped Carbon-Supported Nickel Catalyst

Luo

Sun

Tang

et al. 2023

Ind. Eng. Chem. Res.

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show abstract

“…Ye et al [13] employed ab initio quantum chemistry to elucidate the mechanism of the thermochemical reactions between organic carbon and H radicals during oil shale retorting. Tian et al [14] investigated the impact of electric fields on the macromolecular structure of kerogen at the M06-2X/6-311+G(d,p) level using DFT and established different reaction pathways. Chen et al [15] employed quantum chemical simulations and kinetic analysis to investigate the formation mechanism of nitrogen-containing substances during the pyrolysis of oil shale and obtained the energies of reactants, transition states, and intermediates involved in the reaction.…”

Section: Introductionmentioning

confidence: 99%

Investigation on the Catalytic Cracking Mechanism of CuO on Dimethyl Sulfoxide (C2H6OS) and Surface Modification Effects: Insights from Density Functional Theory Calculations

et al. 2023

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To explore the catalytic cracking mechanism of CuO on oil shale and the catalytic activity of surface modifications of CuO on oil shale, dimethyl sulfoxide (C2H6OS) is used as a model molecule representative of organic sulfur compounds in oil shale, and the adsorption and dissociation behaviors of C2H6OS molecules on pure and OH pre-adsorbed CuO(111) surfaces were investigated by density functional theory calculations. The results indicate that C2H6OS selectively adsorbs at the Cusub sites via the S atom and decomposes through cleavage of the C–H bond prior to the breaking of the C-S bond on both surfaces. The presence of OH on the CuO(111) surface promoted the dissociation of C2H6OS. The energy barriers of dehydrogenation and desulfurization of C2H6OS on the OH pre-adsorbed CuO(111) surface were 20.0 and 19.3 kcal/mol, respectively, which are 41% and 49% lower than those on pure surfaces. The present results provide crucial guidance for the synthesis and improvement of high-performance pyrolysis catalysts specifically designed for oil shale applications. Additionally, they also present important data regarding to the thermal stability of C2H6OS in the presence of incompatible substances.

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Investigation of typical heterocyclic fragment structures and reaction characteristics in oil shale using density functional theory

Zhang

Chen

2023

Struct Chem

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Study of quantum chemistry calculation simulation for the effect of electric field on the kerogen molecular decomposition

Cited by 10 publications

References 60 publications

Solvent-Controlled Product Distribution in Vanillin Hydrogenation over a N-Doped Carbon-Supported Nickel Catalyst

Solvent-Controlled Product Distribution in Vanillin Hydrogenation over a N-Doped Carbon-Supported Nickel Catalyst

Investigation on the Catalytic Cracking Mechanism of CuO on Dimethyl Sulfoxide (C2H6OS) and Surface Modification Effects: Insights from Density Functional Theory Calculations

Investigation of typical heterocyclic fragment structures and reaction characteristics in oil shale using density functional theory

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