Theoretical Study of Mercury Species Adsorption on MgO(001) Surface

2017 International Conference on Environmental and Energy Engineering

生态环境科学;能源学

Zhang, Chong^1 ; Liu, Yu^1 ; Zhao, Li^1 ; Cui, Min-Shu^1 ; Lu, Qiang^1

National Engineering Laboratory for Biomass Power Generation Equipment, North China Electric Power University, Beijing

102206, China^1

关键词: Coal fired flue gas;    Coal-fired power generation;    Density functional theory methods;    Environmental issues;    Interaction mechanisms;    Stable adsorption;    Theoretical study;    Thermal power generation;   

Others  :  https://iopscience.iop.org/article/10.1088/1755-1315/63/1/012023/pdf
DOI  :  10.1088/1755-1315/63/1/012023

学科分类：环境科学（综合）

来源: IOP

【 摘 要 】

Traditional thermal power generation releases mercury, which will cause important environmental issues. As one of the main components of fly ash produced by coal-fired power generation, MgO can adsorb mercury in HCl atmosphere. Aiming to investigate the interaction mechanism of MgO with mercury in coal-fired flue gas in HCl atmosphere, density functional theory method is used to study the adsorption of mercury species on the fly ash component. The MgO(001) surface is built to study the stable adsorption configurations of Hg0, HCl, HgCl and HgCl2on all possible adsorption sites. Results show that Hg0, HgCl and HgCl2are all chemisorbed on MgO(001) surface weakly, while HCl is dissociatively adsorbed. HgCl cannot exist stably on the surface, so it has no obvious effect on the adsorption and oxidation of Hg0.