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PbCl2在缺陷Zigzag未燃尽碳的吸附机理

花桥建 吴国兴 徐卫 周晓韡 李冬 董瑞信

花桥建, 吴国兴, 徐卫, 周晓韡, 李冬, 董瑞信. PbCl2在缺陷Zigzag未燃尽碳的吸附机理[J]. 燃料化学学报(中英文), 2022, 50(9): 1141-1146. doi: 10.19906/j.cnki.JFCT.2022022
引用本文: 花桥建, 吴国兴, 徐卫, 周晓韡, 李冬, 董瑞信. PbCl2在缺陷Zigzag未燃尽碳的吸附机理[J]. 燃料化学学报(中英文), 2022, 50(9): 1141-1146. doi: 10.19906/j.cnki.JFCT.2022022
HUA Qiao-jian, WU Guo-xing, XU Wei, ZHOU Xiao-wei, LI Dong, DONG Rui-xin. Adsorption mechanism of PbCl2 on defect Zigzag unburned carbon[J]. Journal of Fuel Chemistry and Technology, 2022, 50(9): 1141-1146. doi: 10.19906/j.cnki.JFCT.2022022
Citation: HUA Qiao-jian, WU Guo-xing, XU Wei, ZHOU Xiao-wei, LI Dong, DONG Rui-xin. Adsorption mechanism of PbCl2 on defect Zigzag unburned carbon[J]. Journal of Fuel Chemistry and Technology, 2022, 50(9): 1141-1146. doi: 10.19906/j.cnki.JFCT.2022022

PbCl2在缺陷Zigzag未燃尽碳的吸附机理

doi: 10.19906/j.cnki.JFCT.2022022
基金项目: 锅炉吹灰优化项目(10049876BC190037)资助
详细信息
    通讯作者:

    Tel:18653156596,E-mail:957715624@qq.com

  • 中图分类号: TK16

Adsorption mechanism of PbCl2 on defect Zigzag unburned carbon

Funds: The project was supported by the Boiler Ash Blowing Optimization Project (10049876BC190037).
  • 摘要: 燃煤电厂排放的PbCl2毒性极强,且在全球的迁移和积累而受到广泛关注。未燃尽碳被认为是有效去除PbCl2的一种有前景的吸附剂。然而,现有的未燃尽碳模型不能反映实际未燃尽碳表面上的碳缺陷的结构。因此,建立缺陷未燃尽碳模型具有重要的现实意义。此外,碳模型对PbCl2的吸附研究还不够深入,反应机理也不清楚,这极大地阻碍了高效吸附剂的发展。为了揭示PbCl2在缺陷未燃尽碳表面上的吸附机理,利用密度泛函理论(DFT)系统地研究了PbCl2在不同缺陷未燃尽碳表面上的吸附过程,并分析了PbCl2在缺陷未燃烧碳表面上的吸附机理。结果表明,缺陷吸附位点是PbCl2吸附的最佳位点。
  • FIG. 1876.  FIG. 1876.

    FIG. 1876.  FIG. 1876.

    图  1  Zigzag型缺陷未燃尽碳模型

    Figure  1  Zigzag type defect unburned carbon model

    图  2  (a) Zigzag型缺陷未燃尽碳模型ELF图, (b)Zigzag型缺陷未燃尽碳模型电子密度变形图

    Figure  2  (a) ELF diagram of Zigzag type defective unburned carbon model, (b) electron density deformation diagram of Zigzag type defective unburned carbon model

    图  3  (a) PbCl2在未燃尽碳模型表面的吸附构型, (b) PbCl2在未燃尽碳模型上的吸附能

    Figure  3  (a) Adsorption configuration of PbCl2 on the surface of unburned carbon model, (b) adsorption energy of PbCl2 on unburned carbon model

    图  4  PbCl2在缺陷未燃尽碳表面吸附构型的MBO值

    Figure  4  MBO value of the adsorption configuration of PbCl2 on the surface of unburned carbon with defects

    图  5  Mayer键级与吸附能之间的相关性分析

    Figure  5  Correlation analysis diagram between Mayer bond level and adsorption energy

    图  6  (a) Zig-D1-1-PbCl2构型ELF图, (b) Zig-D1-1-PbCl2构型电子密度差分图

    Figure  6  (a) Zig-D1-1-PbCl2 conformation ELF diagram, (b) Zig-D1-1-PbCl2 conformation electron density difference diagram

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出版历程
  • 收稿日期:  2021-12-22
  • 修回日期:  2022-03-18
  • 网络出版日期:  2022-05-13
  • 刊出日期:  2022-10-21

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