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Understanding the Interaction Mechanism of Char and CaSO4 Oxygen Carrier in Chemical Looping Combustion: Semi-empirical Tight-Binding Method Calculation and Grand Canonical Monte Carlo Simulation

  • Fengxiao Hou
    Fengxiao Hou
    School of Energy and Power Engineering, University of Shanghai for Science and Technology, Shanghai 200093, People’s Republic of China
    Shanghai Key Laboratory of Multiphase Flow and Heat Transfer in Power Engineering, Shanghai 200093, People’s Republic of China
    More by Fengxiao Hou
  • Jing Jin*
    Jing Jin
    School of Energy and Power Engineering, University of Shanghai for Science and Technology, Shanghai 200093, People’s Republic of China
    Shanghai Key Laboratory of Multiphase Flow and Heat Transfer in Power Engineering, Shanghai 200093, People’s Republic of China
    *Telephone: +86-021-55277768. E-mail: [email protected]
    More by Jing Jin
  • Dunyu Liu
    Dunyu Liu
    School of Energy and Power Engineering, University of Shanghai for Science and Technology, Shanghai 200093, People’s Republic of China
    Shanghai Key Laboratory of Multiphase Flow and Heat Transfer in Power Engineering, Shanghai 200093, People’s Republic of China
    More by Dunyu Liu
  • Haoran Yang
    Haoran Yang
    School of Energy and Power Engineering, University of Shanghai for Science and Technology, Shanghai 200093, People’s Republic of China
    Shanghai Key Laboratory of Multiphase Flow and Heat Transfer in Power Engineering, Shanghai 200093, People’s Republic of China
    More by Haoran Yang
  • Xuesen Kou
    Xuesen Kou
    School of Energy and Power Engineering, University of Shanghai for Science and Technology, Shanghai 200093, People’s Republic of China
    Shanghai Key Laboratory of Multiphase Flow and Heat Transfer in Power Engineering, Shanghai 200093, People’s Republic of China
    More by Xuesen Kou
  • , and 
  • Yongzhen Wang
    Yongzhen Wang
    School of Civil Engineering and Architecture, Linyi University, Linyi, Shandong 276000, People’s Republic of China
Cite this: Energy Fuels 2020, 34, 7, 8600–8607
Publication Date (Web):June 2, 2020
https://doi.org/10.1021/acs.energyfuels.0c01030
Copyright © 2020 American Chemical Society

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    Abstract

    Controlling carbon emissions is an effective way to mitigate the greenhouse effect. According to the primary energy consumption of China, chemical looping combustion (CLC) using coal as the fuel has great development prospects. In the solid-fuel CLC process, the interaction of char and oxygen carrier cannot be ignored. The CaSO4 oxygen carrier is cheap and oxygen-rich. Thus, the interaction of char and CaSO4 was investigated in this paper to reveal the reason for the low reaction rate for the char–CaSO4 reaction from the perspective of the binding process. It could offer the guide for improving the binding ability of the CaSO4 oxygen carrier. The binding process of the char model composed of five benzene rings and the CaSO4 cluster was calculated by the semi-empirical tight-binding quantum chemistry method, and the influence of the temperature and pressure was simulated by the grand canonical Monte Carlo (GCMC) method. The interaction of char and CaSO4 is the exothermic reaction, and the dispersion contributes the most energy to attractive interaction. The binding system is the typical weak interaction system. From the property analysis, the H1–H2–O ring causes the system to stay stable, and there are hydrogen bonds that appear in the interaction area between the two fragments. The results of the independent gradient model verify the position of the hydrogen bond interaction, and the atom contributions of char and CaSO4 to the interaction are 0.1564–0.5958 and 0.2347–0.4854, respectively. The results of the electron density difference demonstrate that most atoms in the interaction area (z = 5.5–9.5 Å) get electrons to cause the positive electrostatic energy. According to the GCMC simulation, the binding process changes from type 2 binding to type 3 binding with the temperature increasing and the binding energy decreases. Meanwhile, the fitted energy curves change from the polynomial function to the exponentiation. To improve the interaction ability of the two fragments, it would be a choice to increase the electron transfer ability between char and the CaSO4 surface.

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    Cited By

    This article is cited by 6 publications.

    1. Haibo Zhao, (Managing Guest Editor)Hongguang Jin, (Guest Editor)Laihong Shen, (Guest Editor)Zhenshan Li (Guest Editor). Virtual Special Issue of Recent Research Advances in China: Chemical Looping. Energy & Fuels 2021, 35 (1) , 3-6. https://doi.org/10.1021/acs.energyfuels.0c03947
    2. Zhuang Liu, Jinsong Zhou, Lingtao Zhou, Bohao Li, Tang Wang, Haoyun Liu. A review on mercury removal in chemical looping combustion of coal. Separation and Purification Technology 2024, 337 , 126352. https://doi.org/10.1016/j.seppur.2024.126352
    3. Saheed Olawale Olayiwola, Kam Ng. Influence of Fly-Ash Reaction on the Performance of Coal-Derived Char Bricks. Journal of Materials in Civil Engineering 2023, 35 (10) https://doi.org/10.1061/JMCEE7.MTENG-15655
    4. Fengxiao Hou, Xuesen Kou, Yongzhen Wang, Yanhui Li. Diffusion transport characteristic of carbon monoxide within calcium sulfate slit in chemical looping hydrogen production: Molecular dynamics simulation. International Journal of Hydrogen Energy 2023, 48 (19) , 6959-6974. https://doi.org/10.1016/j.ijhydene.2022.01.213
    5. Jiandong Ma, Jianzheng Xu, Chenhan Liu, Qun Yi, Min Zheng, Leming Cheng, Tao Song. Chemical looping combustion of sulfur paste to SO2 by phosphogypsum oxygen carrier for sulfur acid production. Fuel 2022, 323 , 124386. https://doi.org/10.1016/j.fuel.2022.124386
    6. Fengxiao Hou, Jing Jin, Dunyu Liu, Xuesen Kou, Haoran Yang, Yongzhen Wang. Competition between reduction reaction and carbon deposition for CaSO4 oxygen carrier in chemical-looping combustion: A first-principle study and reaction equilibrium analysis. Surfaces and Interfaces 2021, 25 , 101314. https://doi.org/10.1016/j.surfin.2021.101314

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