First principles study of adsorption and oxidation mechanism of elemental mercury by HCl over MoS2 (1 0 0) surface
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- 作者：Zhenming Xua ; Xiaojun Lva ; lvxiaojun@csu.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Jiangan Chenb ; Liangxing Jianga ; Yanqing Laia ; Jie Lia
- 关键词：Density functional theory ; Mercury ; Molybdenum disulfide ; Adsorption ; Oxidation mechanism
- 刊名：Chemical Engineering Journal
- 出版年：2017
- 出版时间：15 January 2017
- 年：2017
- 卷：308
- 期：Complete
- 页码：1225-1232
- 全文大小：2344 K
文摘
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HCl adsorption on MoS2 (1 0 0) is a chemical dissociated process.
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HgCl and HgCl2 are dissociatively adsorbed, while non-dissociatively adsorbed.
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Hg oxidation on the MoS2 (1 0 0) obeys the Langmuir–Hinshelwood mechanism.
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The formation of HgCl and dissociation of HgCl2 are the rate-determining steps.
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MoS2 is an attractive alternative catalyst for Hg oxidation.