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Typical Gaseous Semi-Volatile Metals Adsorption by Meta-Kaolinite: A DFT Study

Author

Listed:
  • Xinye Wang

    (Jiangsu Provincial Key Laboratory of Materials Cycling and Pollution Control, School of Energy and Mechanical Engineering, Nanjing Normal University, Nanjing 210042, China)

  • Min Chen

    (Jiangsu Provincial Key Laboratory of Materials Cycling and Pollution Control, School of Energy and Mechanical Engineering, Nanjing Normal University, Nanjing 210042, China
    Key Laboratory of Energy Thermal Conversion and Control of Ministry of Education, School of Energy and Environment, Southeast University, Nanjing 210096, China)

  • Changqi Liu

    (Key Laboratory of Energy Thermal Conversion and Control of Ministry of Education, School of Energy and Environment, Southeast University, Nanjing 210096, China)

  • Changsheng Bu

    (Jiangsu Provincial Key Laboratory of Materials Cycling and Pollution Control, School of Energy and Mechanical Engineering, Nanjing Normal University, Nanjing 210042, China)

  • Jubing Zhang

    (Jiangsu Provincial Key Laboratory of Materials Cycling and Pollution Control, School of Energy and Mechanical Engineering, Nanjing Normal University, Nanjing 210042, China)

  • Chuanwen Zhao

    (Jiangsu Provincial Key Laboratory of Materials Cycling and Pollution Control, School of Energy and Mechanical Engineering, Nanjing Normal University, Nanjing 210042, China)

  • Yaji Huang

    (Key Laboratory of Energy Thermal Conversion and Control of Ministry of Education, School of Energy and Environment, Southeast University, Nanjing 210096, China)

Abstract

Kaolinite can be used as in-furnace adsorbent to capture gaseous semi-volatile metals during combustion, incineration, or gasification processes for the purposes of toxic metals emission control, ash deposition/slagging/corrosion inhibition, ultrafine particulate matter emission control, and so on. In this work, the adsorptions of typical heavy metals (Pb and Cd) and typical alkali metals (Na and K) by meta-kaolinite were investigated by the DFT calculation. The adsorption energies followed the sequence of NaOH-Si surface > KOH-Si surface > PbO-Al surface ≈ CdO-Al surface ≈ NaOH-Al surface > KOH-Al surface > NaCl-Al surface ≈ Na-Si surface > Na-Al surface > KCl-Al surface > Pb-Al surface > PbCl 2 -Al surface > CdCl 2 -Al surface ≈ K-Si surface ≈ PbCl-Al surface > K-Al surface > CdCl-Al surface > NaCl-Si surface > KCl-Si surface > Cd-Al surface. Si surface was found available to the adsorptions of Na, K, and their compounds, although it was invalid to the adsorptions of Pb, Cd, and their compounds. The interactions between adsorbates and surfaces were revealed. Furthermore, the discussion of combining with the experimental data was applied to the subject validity of calculation results and the effect of chlorine on adsorption and the effect of reducing atmosphere on adsorption.

Suggested Citation

  • Xinye Wang & Min Chen & Changqi Liu & Changsheng Bu & Jubing Zhang & Chuanwen Zhao & Yaji Huang, 2018. "Typical Gaseous Semi-Volatile Metals Adsorption by Meta-Kaolinite: A DFT Study," IJERPH, MDPI, vol. 15(10), pages 1-14, September.
    • Handle: RePEc:gam:jijerp:v:15:y:2018:i:10:p:2154-:d:173039
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    References listed on IDEAS

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    1. Yang, Wei & Zhu, Youjian & Cheng, Wei & Sang, Huiying & Xu, Hanshen & Yang, Haiping & Chen, Hanping, 2018. "Effect of minerals and binders on particulate matter emission from biomass pellets combustion," Applied Energy, Elsevier, vol. 215(C), pages 106-115.
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