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首页> 外文期刊>Environmental Science & Technology >Mechanisms of Elemental Mercury Transformation on α-Fe_2O_3(001) Surface from Experimental and Theoretical Study: Influences of HCI, O_2, and SO_2
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Mechanisms of Elemental Mercury Transformation on α-Fe_2O_3(001) Surface from Experimental and Theoretical Study: Influences of HCI, O_2, and SO_2

机译：实验和理论研究：α-Fe_2O_3（001）表面元素汞的转化机理：HCl，O_2和SO_2的影响

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摘要

The reaction mechanisms of a mixture gas of HCI, O_2, and SO_2 in Hg~0 adsorption on a-Fe_2O_3(00l) surface are clarified by a group of adsorption experiments and theoretical calculations based on the density functional theory. The role of O_2 in removing Hg~0 is greatly influenced by the reaction temperature, meanwhile, the O atom coverage could affect the adsorption performance of Hg~0. The dissociated O_2 competes with the active sites of Cl species on Fe surface at low temperature, however, at medium temperature HCI and O_2 could simultaneously facilitate the Hg~0 transformation. Combined with the theoretical calculations, the role of SO_2 and the probable pathways in removing Hg~0 are discussed. Lower concentration of SO_2 as well as HCI could dissociate on a-Fe_2O_3(00l) surface, and the intermediates combine with gaseous Hg~0, forming mercury-sulfur, mercury-chlorine compounds, and so forth. In addition, the different concentrations of SO_2 are also discussed, and the corresponding X-ray photoelectron spectroscopy analysis on contrasted samples is conducted to research the morphological characterization, providing a reliable basis for judging the probable pathways of Hg~0 transformation.
机译：通过一组吸附实验和基于密度泛函理论的理论计算，阐明了HCl，O_2和SO_2混合气体在a-Fe_2O_3（00l）表面上吸附Hg〜0的反应机理。反应温度对O_2去除Hg〜0的作用有很大影响，同时O原子的覆盖会影响Hg〜0的吸附性能。离解的O_2在低温下与Fe表面的Cl物种的活性位竞争，但是在中等温度下，HCl和O_2可以同时促进Hg〜0的转化。结合理论计算，讨论了SO_2的作用和可能的途径在去除Hg〜0中的作用。较低浓度的SO_2和HCl可能在a-Fe_2O_3（00l）表面上解离，并且中间体与气态Hg〜0结合，形成汞硫，汞氯化合物等。此外，还讨论了不同浓度的SO_2，并对对比样品进行了相应的X射线光电子能谱分析，以研究其形貌特征，为判断Hg〜0转化的可能途径提供了可靠的依据。

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  • 来源
    《Environmental Science & Technology》 |2016年第24期|13585-13591|共7页
  • 作者

    Ting Liu; Lucheng Xue; Xin Guo; Jia Liu; Yu Huang; Chuguang Zheng;

  • 作者单位

    St ate Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074, China;

    China United Engineering Corporation, Bin an Road, 1060, Binjiang District, Hangzhou 310052, China;

    St ate Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074, China;

    St ate Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074, China;

    St ate Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074, China;

    St ate Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074, China;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
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