DENSITY FUNCTIONAL STUDY OF ELEMENTAL MERCURY ADSORPTION ON X (X=Mn, Si, Ti, Al, AND Zn)-DOPED CuO (110) SURFACE

Ping He, Xiaolong Peng (), Zhongzhi Zhang (), Jiang Wu (), Naichao Chen () and Jianxing Ren ()
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Ping He: School Energy and Mechanical Engineering, Shanghai University of Electric Power, Shanghai 200090, P. R. China
Xiaolong Peng: School Energy and Mechanical Engineering, Shanghai University of Electric Power, Shanghai 200090, P. R. China
Zhongzhi Zhang: School Energy and Mechanical Engineering, Shanghai University of Electric Power, Shanghai 200090, P. R. China
Jiang Wu: School Energy and Mechanical Engineering, Shanghai University of Electric Power, Shanghai 200090, P. R. China
Naichao Chen: School Energy and Mechanical Engineering, Shanghai University of Electric Power, Shanghai 200090, P. R. China
Jianxing Ren: School Energy and Mechanical Engineering, Shanghai University of Electric Power, Shanghai 200090, P. R. China

Surface Review and Letters (SRL), 2017, vol. 24, issue 08, 1-9

Abstract: Copper oxide (CuO) is proved to be a potential adsorbent for elemental mercury in the flue gas emitted from coal-fired power plant. However, the O-terminated CuO(110) surface has relatively week adsorption capacity for Hg. In this work, the doped method is applied to enhance the mercury adsorption capacity of O-terminated CuO(110). Mn, Si, Ti, Al and Zn are selected as the doped atom. It is found that only Zn-doped CuO (110) surfaces have the higher adsorption energy than the pure O-terminated CuO(110) surface. The mercury adsorption capacity is a complex issue, which depends on a combination of oxygen and doped element. The results suggest that the lower electropositive doped element is favorable for the improvement of mercury adsorption capacity. However, the lower electronegativity of oxygen atoms does not facilitate the mercury capture, which is different from the organic material. Cu and doped metal element, rather than oxygen atom, mainly determine mercury adsorption capacity of O-terminated CuO(110) surface, which leads to the lower adsorption capacity of the O-terminated CuO(110) surface than the Cu-terminated CuO(110) surface. The conclusions can also offer a valuable reference for the other metal oxide regarding mercury capture.

Keywords: Mercury; doping; adsorption; density functional theory (search for similar items in EconPapers)
Date: 2017
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DOI: 10.1142/S0218625X17501190

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