Effects of functional groups on elemental mercury adsorption by active carbon fiber

SHEN Caiqin; REN Jianli; HU Weijun; HU Yanjun; ZHOU Longhai

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Effects of functional groups on elemental mercury adsorption by active carbon fiber

更新时间：2025-09-28

- Effects of functional groups on elemental mercury adsorption by active carbon fiber
- Thermal Power Generation Vol. 44, Issue 8, Pages: 49-54(2015)
- 作者机构：
  
  浙江工业大学机械工程学院
- 作者简介：
- 基金信息：
- DOI：
  CLC： X773
- Published：2015
- 稿件说明：
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SHEN Caiqin, REN Jianli, HU Weijun, et al. Effects of functional groups on elemental mercury adsorption by active carbon fiber[J]. Thermal power generation, 2015, 44(8): 49-54.
DOI：

SHEN Caiqin, REN Jianli, HU Weijun, et al. Effects of functional groups on elemental mercury adsorption by active carbon fiber[J]. Thermal power generation, 2015, 44(8): 49-54. DOI：

摘要

为了降低燃煤电厂汞污染物的排放量

基于量子化学的密度泛函理论(DFT)构建了活性炭纤维(ACF)平行四碳环模型

以研究不同含氧官能团对ACF表面吸附单质汞(Hg0)机理的影响。理论计算结果表明:2个位于相邻或相近活性位含同一含氧官能团的ACF表面吸附Hg0的吸附能基本相同;内酯、羰基和半醌官能团使ACF表面对Hg0的吸附为化学吸附;羧基、酚羟基官能团则抑制ACF表面对Hg0的吸附;理论计算结果与试验结果一致

表明密度泛函理论是研究汞吸附性能的一种有效方法。

Abstract

In order to reduce the mercury emissions from coal-fired power plants

the density functional theory(DFT)of quantum chemistry was applied to establish the activated carbon fiber(ACF)model of parallel four-carbon ring.The effects of different oxygen functional groups on adsorption mechanism of elemental mercury(Hg0)on the ACF surface were investigated.The theoretical calculation results show that

the mercury adsorption energy of the ACF surface located in the adjacent or similar active sites with the same functional groups containing oxygen is basically the same.Due to the lactone

carbonyl and semiquinone

the elemental mercury adsorption on the ACF surface becomes chemical adsorption

while the presence of carboxyl and phenol functional groups inhibits the Hg0 adsorption.The calculation results agree well with the experimental results

indicating the density functional theory is an effective way for study of mercury adsorption.

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