Oxidation mechanism of Hg0 in flue gas on brominated petroleum coke

被引：0
|
作者：
Lu Y. [1 ]
Diao Y. [1 ]
Chen C. [1 ]
Li X. [1 ]
Chen S. [1 ]
机构：
[1] School of Environmental Science and Engineering, Donghua University, Shanghai
来源：
Huagong Xuebao/CIESC Journal | 2018年 / 69卷 / 10期
关键词：
Adsorption; Brominated petroleum coke; Coal combustion; Computational chemistry; Mercury; Thiophene sulfur;
D O I：
10.11949/j.issn.0438-1157.20180705
中图分类号：
学科分类号：
摘要：
A four-carbon ring thiophene cluster model for characterizing petroleum coke surface was established. The B3LYP-D3 method of quantum chemical density functional theory was used to study the bromide oil from the microscopic level based on the 6-31g(d)/lanl2dz mixed basis set level. The reaction pathways of HgBr and HgBr2 on the surface of brominated petroleum coke, the activation energy required for the reaction, the adsorption energy, and the Mayer bond orders were given. The synergistic effect of thiophene sulfur in petroleum coke and the bromine in mercury removal was revealed. The results show that Hg0 is mainly oxidized to HgBr on brominated petroleum coke and more bromine loading can both enhance the stability of adsorption and promote the occurrence of chemical adsorption. Thiophene sulfur does not directly participate in the oxidation reaction, but it can help to stably carry more bromine, thereby improving the efficiency of mercury removal. © All Right Reserved.
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页码：4394 / 4401
页数：7
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