Theoretical Study of Mercury Species Adsorption on CaO(100) 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: Adsorption site;    Air pollutants;    Ash components;    Density functional theory methods;    Interaction mechanisms;    Mercury species;    Stable adsorption;    Theoretical study;   

Others  :  https://iopscience.iop.org/article/10.1088/1755-1315/63/1/012038/pdf
DOI  :  10.1088/1755-1315/63/1/012038

学科分类：环境科学（综合）

来源: IOP

【 摘 要 】

As an important air pollutant, mercury produced by power generation can be captured by CaO incoal-firedfly ash. In order to understand the interaction mechanism of CaO with mercury in HCl atmosphere, the density functional theory method is utilizedto investigate the adsorption of mercury species on the fly ash components. The CaO(100) surface is built to study the stable adsorption configurations of Hg0, HCl, HgCl and HgCl2on all possible adsorption sites. The results show that CaO(100) surface cannot absorb Hg0directly, but the intermediate HgCl can be adsorbed on the surface stably, and then continue to combine with a Cl radical to produce HgCl2, which is easy to be removed.