Citation: CHEN Jia-min, ZHOU Chang-song, YANG Hong-min, WU Hao. A DFT study on the adsorption of various mercury species in the coal combustion flue gases on the Mo-doped Fe₃O₄(111) surface[J]. Journal of Fuel Chemistry and Technology, ;2020, 48(5): 525-532. shu

A DFT study on the adsorption of various mercury species in the coal combustion flue gases on the Mo-doped Fe₃O₄(111) surface

School of Energy&Mechanical Engineering, Nanjing Normal University, Nanjing 210042, China

Corresponding author: ZHOU Chang-song, cszhou@njnu.edu.cn
Received Date: 19 January 2020
Revised Date: 16 March 2020

Fund Project: the National Natural Science Foundation of China 51806107the Natural Science Foundation of Jiangsu Province BK20180731the National Natural Science Foundation of China 51676101The project was supported by the National Natural Science Foundation of China (51676101, 51806107) and the Natural Science Foundation of Jiangsu Province(BK20161558, BK20180731)the Natural Science Foundation of Jiangsu Province BK20161558

Figures(6)

The adsorption characteristics of Hg⁰, HgCl and HgCl₂ on the Mo-doped Fe₃O₄ (111) Fe_tet surface were investigated by density functional theory (DFT) calculation with the CASTEP software package. The results indicate that both HgCl and HgCl₂ are chemically adsorbed on the Mo-doped Fe₃O₄ (111) Fe_tet surface, whereas Hg⁰ is bound to the surface by physisorption. The binding energies of HgCl on the Mo-doped Fe₃O₄ (111) Fe_tet surface is about 40%-66% higher than that on the pure Fe₃O₄ (111) Fe_tet surface. For the adsorption of HgCl₂ molecule on the pure Fe₃O₄ (111) Fe_tet surface, two Cl atoms interact with one Mo atom and one Fe atom, forming the "M" structure; in contrast, on the Mo-doped Fe₃O₄ (111) Fe_tet surface, the stronger interaction between Cl atom and Mo atom allows a complete dissociation of HgCl₂ and release of Hg. The adsorption mechanism of mercury species on the Mo-doped Fe₃O₄ (111) Fe_tet surface revealed in this work may be helpful for the practical removal of mercury from coal-fired flue gases.
- mercury,
- density functional theory,
- Mo doped,
- Fe₃O₄(111) surface,
- adsorption
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A DFT study on the adsorption of various mercury species in the coal combustion flue gases on the Mo-doped Fe3O4(111) surface

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通讯作者: 陈斌, bchen63@163.com

A DFT study on the adsorption of various mercury species in the coal combustion flue gases on the Mo-doped Fe₃O₄(111) surface