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

Li Zhao, Yang-wen Wu, Jian Han, Han-xiao Wang, Ding-jia Liu, Qiang Lu and Yong-ping Yang
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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

Energies, 2018, vol. 11, issue 11, 1-13

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.

Keywords: flue gas mercury removal; activated carbon sorbent; CeO 2 doping; density functional theory(DFT) calculations (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2018
References: View references in EconPapers View complete reference list from CitEc
Citations: View citations in EconPapers (2)

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