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篇目详细内容 |
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【篇名】 |
A density functional theory study of the adsorption of Hg and HgCl2 on a CaO(001) surface |
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【刊名】 |
Frontiers of Energy and Power Engineering in China |
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【刊名缩写】 |
Front. Energy Power Eng. China |
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【ISSN】 |
1673-7393 |
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【EISSN】 |
1673-7504 |
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【DOI】 |
10.1007/s11708-007-0011-0 |
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【出版社】 |
Higher Education Press and Springer-Verlag |
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【出版年】 |
2007 |
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【卷期】 |
1
卷1期 |
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【页码】 |
101-104
页,共
4
页 |
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【作者】 |
GUO Xin;
ZHENG Chuguang;
LU Nanxia;
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【关键词】 |
mercury; mercury chloride; calcium oxide; adsorption; density functional theory; coal combustion |
【摘要】 |
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The adsorption of mercury and mercury chloride on a CaO(001) surface was investigated by the density functional theory (DFT) by using Ca9O9 cluster embedded in an electrostatic field represented by 178 point charges at the crystal CaO lattice positions. For the mercury molecular axis normal to the surface, the mercury can only coordinate to the O2? anion and has a very weak binding energy of 19.649 kJ/mol. When the mercury chloride molecular axis is vertical to the surface, the Cl atom coordinates to the Ca2+ cation and has a binding energy of 23.699 kJ/mol. When the mercury chloride molecular axis is parallel to the surface, the Hg atom coordinates to the O2? anion and has a binding energy of 87.829 kJ/mol, which means that the parallel geometry is more stable than the vertical one. The present calculations show that CaO injection could substantially reduce gaseous mercury chloride, but have no apparent effect on the mercury, which is compatible with the available experimental results. This research will provide valuable information for optimizing and selecting a sorbent for the trace element in flue gas. |
