Quantum chemistry simulation and kinetic analysis of organic nitrogen transfer during oil shale pyrolysis

Chen, Bin; Zhou, Chenyu; Qin, Lianggen; Fan, Kexin; Xue, Jiewen; Guo, Yun

doi:10.1016/j.energy.2022.124709

Cited by 8 publications

(2 citation statements)

References 28 publications

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“…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. Despite these studies, limited research has been conducted on the catalytic cracking mechanism of oil shale at the molecular level.…”

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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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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“…In the 21st century, with the emergence of fuel and hybrid vehicles and the rapid development of various new automotive energy and power technologies, this transitional period provides opportunities for technological breakthroughs in energy and power innovation [3]. New energy vehicles rely less on traditional energy sources, can reduce NOx emissions [4], and have advantages such as clean and efficient [5][6], electric vehicles have received worldwide attention as new energy vehicles. Electric vehicles, which use electrical energy instead of fossil fuels such as oil for power, are the only long-term solution for future transportation [7,8].…”

Section: Introductionmentioning

confidence: 99%

Structure optimization of liquid-cooled lithium-ion batteries based on particle swarm algorithm

Song

Liu

Qian

2022

Preprint

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If lithium-ion batteries are used under high temperature conditions for a long time, it will accelerate the aging of the battery, and the excessive temperature difference will also affect the consistency of the battery. The cooling system of the battery can make the battery work more safely, and it is important to optimize the heat dissipation of the Lithium-ion battery. It is difficult for batteries to improve the overall performance by optimizing only a single factor. Based on orthogonal analysis and response surface, the thermal performance of the cell was analyzed with five factors, such as runner thickness, runner width, inlet temperature, inlet flow rate, and ambient temperature. A particle swarm algorithm was used to optimize the parameters of the variables, and the best cooling performance can be obtained with the optimized parameters. Using this optimization method, the overall temperature of the cell can be reduced and the uniformity of temperature distribution can be improved. The strategy can be widely applied to improve the structure of the cell and reduce the analysis time.

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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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Quantum chemistry simulation and kinetic analysis of organic nitrogen transfer during oil shale pyrolysis

Cited by 8 publications

References 28 publications

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

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

Structure optimization of liquid-cooled lithium-ion batteries based on particle swarm algorithm

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

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