Mechanism of mercury-iodine species binding on carbonaceous surface: Insight from density functional theory study
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- 作者：Wenqi Qua ; b ; Jing Liua ; liujing27@mail.hust.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Fenghua Shena ; Peng Weib ; Yang Leib
- 关键词：Mercury ; Adsorption ; Mercury-iodine species ; Coal combustion ; Carbonaceous surface
- 刊名：Chemical Engineering Journal
- 出版年：2016
- 出版时间：15 December 2016
- 年：2016
- 卷：306
- 期：Complete
- 页码：704-708
- 全文大小：559 K
文摘
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Density functional theory is used to study the mercury-iodine binding mechanism.
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The interactions of HgI and HgI2 with different sites on surface are considered.
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Adsorption energies, bond population and schematic energy profiles are calculated.
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The adsorption of HgI and HgI2 on carbon surface is mainly chemisorption.