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Density Functional Theory Study on Mechanism of Mercury Removal by CeO 2 Modified Activated Carbon

Author

Listed:
  • Li Zhao

    (National Engineering Laboratory for Biomass Power Generation Equipment, North China Electric Power University, Beijing 102206, China)

  • Yang-wen Wu

    (National Engineering Laboratory for Biomass Power Generation Equipment, North China Electric Power University, Beijing 102206, China)

  • Jian Han

    (National Engineering Laboratory for Biomass Power Generation Equipment, North China Electric Power University, Beijing 102206, China)

  • Han-xiao Wang

    (National Engineering Laboratory for Biomass Power Generation Equipment, North China Electric Power University, Beijing 102206, China)

  • Ding-jia Liu

    (National Engineering Laboratory for Biomass Power Generation Equipment, North China Electric Power University, Beijing 102206, China)

  • Qiang Lu

    (National Engineering Laboratory for Biomass Power Generation Equipment, North China Electric Power University, Beijing 102206, China)

  • Yong-ping Yang

    (National Engineering Laboratory for Biomass Power Generation Equipment, North China Electric Power University, Beijing 102206, China)

Abstract

Doping of CeO 2 on activated carbon (AC) can promote its performance for mercury abatement in flue gas, while the Hg 0 removal mechanism on the AC surface has been rarely reported. In this research, density functional theory (DFT) calculations were implemented to unveil the mechanism of mercury removal on plain AC and CeO 2 modified AC (CeO 2 -AC) sorbents. Calculation results indicate that Hg 0 , HCl, HgCl and HgCl 2 are all chemisorbed on the adsorbent. Strong interaction and charge transfer are shown by partial density of states (PDOS) analysis of the Hg 0 adsorption configuration. HCl, HgCl and HgCl 2 can be dissociatively adsorbed on the AC model and subsequently generate HgCl or HgCl 2 released to the gas phase. The adsorption energies of HgCl and HgCl 2 on the CeO 2 -AC model are relatively high, indicating a great capacity for removing HgCl and HgCl 2 in flue gas. DFT calculations suggest that AC sorbents exhibit a certain catalytic effect on mercury oxidation, the doping of CeO 2 enhances the catalytic ability of Hg 0 oxidation on the AC surface and the reactions follow the Langmuir–Hinshelwood mechanism.

Suggested Citation

  • Li Zhao & Yang-wen Wu & Jian Han & Han-xiao Wang & Ding-jia Liu & Qiang Lu & Yong-ping Yang, 2018. "Density Functional Theory Study on Mechanism of Mercury Removal by CeO 2 Modified Activated Carbon," Energies, MDPI, vol. 11(11), pages 1-13, October.
    • Handle: RePEc:gam:jeners:v:11:y:2018:i:11:p:2872-:d:177804
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    References listed on IDEAS

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    1. Zhenjian Liu & Zhenyu Zhang & Sing Ki Choi & Yiyu Lu, 2018. "Surface Properties and Pore Structure of Anthracite, Bituminous Coal and Lignite," Energies, MDPI, vol. 11(6), pages 1-14, June.
    2. Nuria Fernández-Miranda & Elena Rodríguez & Maria Antonia Lopez-Anton & Roberto García & Maria Rosa Martínez-Tarazona, 2017. "A New Approach for Retaining Mercury in Energy Generation Processes: Regenerable Carbonaceous Sorbents," Energies, MDPI, vol. 10(9), pages 1-11, September.
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    Cited by:

    1. Yinjiao Su & Xuan Liu & Yang Teng & Kai Zhang, 2021. "A Preliminary Study on Dependence of Mercury Distribution on the Degree of Coalification in Ningwu Coalfield, Shanxi, China," Energies, MDPI, vol. 14(11), pages 1-17, May.
    2. Jianping Yang & Hong Xu & Fanyue Meng & Qingjie Guo & Tao He & Zequn Yang & Wenqi Qu & Hailong Li, 2022. "A Molten-Salt Pyrolysis Synthesis Strategy toward Sulfur-Functionalized Carbon for Elemental Mercury Removal from Coal-Combustion Flue Gas," Energies, MDPI, vol. 15(5), pages 1-15, March.

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