Theoretical Study of Mercury Species Adsorption on CaO(100) Surface

被引：1

作者：

Zhang, Chong ^{[1
]}

Liu, Yu ^{[1
]}

Zhao, Li ^{[1
]}

Cui, Min-Shu ^{[1
]}

Lu, Qiang ^{[1
]}

机构：

[1] North China Elect Power Univ, Natl Engn Lab Biomass Power Generat Equipment, Beijing 102206, Peoples R China

来源：

2017 INTERNATIONAL CONFERENCE ON ENVIRONMENTAL AND ENERGY ENGINEERING (IC3E 2017) | 2017年 / 63卷

基金：

北京市自然科学基金;

关键词：

D O I：

10.1088/1755-1315/63/1/012038

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

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 Hg-0, HCl, HgCl and HgCl2 on all possible adsorption sites. The results show that CaO(100) surface cannot absorb Hg-0 directly, 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.

引用

页数：6

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