A density functional theory study of the adsorption of Hg and HgCl2 on a CaO(001) surface |
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Authors: | Guo Xin Zheng Chuguang and Lu Nanxia |
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Affiliation: | (1) State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology, Wuhan, 430074, China;(2) Department of Chemistry, Fuzhou University, Fuzhou, 350002, China |
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Abstract: | 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.
Translated from Proceeding of the CSEE, 2005, 25(13): 101–104 译自: 中国电机工程学报] |
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Keywords: | mercury mercury chloride calcium oxide adsorption density functional theory coal combustion |
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