Understanding mercury binding on activated carbon
Understanding mercury binding on activated carbon
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DOI：
10.1016/j.carbon.2009.06.029
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发表时间：
2009-10-01
期刊：
影响因子：
10.9
通讯作者：
Wilcox, Jennifer
中科院分区：
文献类型：
--
作者：
Padak, Bihter;Wilcox, Jennifer
了解汞吸附在活性炭上的机制对于有效捕获技术的设计和制造至关重要。在本研究中，使用从头算的能量计算研究了汞 (Hg) 及其物质（即 HgCl 和 HgCl2）在活性炭上的可能结合机制。活性炭表面由单个石墨烯层建模，其中上侧的边缘原子是不饱和的，以模拟活性位点。在某些情况下，氯原子被放置在边缘位置以检查氯对 Hg、HgCl 和 HgCl2 结合的影响。已经得出结论，HgCl和HgCl 2 都可以解离或非解离吸附。在解离吸附的情况下，在能量上有利于原子 Hg 解吸，并在能量上有利于它以 Hg1+ 态 HgCl 保留在表面上。未发现 Hg2+（氧化化合物 HgCl2）在表面上稳定。发现表面最可能存在的汞种类是 HgCl。 (C) 2009 Elsevier Ltd. 保留所有权利。
Understanding the mechanism by which mercury adsorbs on activated carbon is crucial to the design and fabrication of effective capture technologies. In this study, the possible binding mechanism of mercury (Hg) and its species, i.e., HgCl and HgCl2 on activated carbon is investigated using ab initio-based energetic calculations. The activated carbon surface is modeled by a single graphene layer in which the edge atoms on the upper side are unsaturated in order to simulate the active sites. in some cases, chlorine atoms are placed at the edge sites to examine the effect of chlorine on the binding of Hg, HgCI and HgCl2. It has been concluded that both HgCI and HgCl2 can be adsorbed dissociatively or non-dissociatively. In the case of dissociative adsorption, it is energetically favorable for atomic Hg to desorb and energetically favorable for it to remain on the surface in the Hg1+ state, HgCl. The Hg2+, oxidized compound, HgCl2 was not found to be stable on the surface. The most probable mercury species on the surface was found to be HgCl. (C) 2009 Elsevier Ltd. All rights reserved.