Density functional theory study on the heterogeneous reaction between Hg0 and HCl over spinel-type MnFe2O4
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- 作者：Yingju Yang ; Jing Liu ; liujing27@mail.hust.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Bingkai Zhang ; Feng Liu
- 关键词：Mercury ; Heterogeneous oxidation ; MnFe2O4 ; Density functional theory ; HCl
- 刊名：Chemical Engineering Journal
- 出版年：2017
- 出版时间：15 January 2017
- 年：2017
- 卷：308
- 期：Complete
- 页码：897-903
- 全文大小：1573 K
文摘
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Hg0 oxidation by HCl on MnFe2O4 sorbent was investigated using DFT method.
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HgCl and HgCl2 are adsorbed on MnFe2O4 surface in the chemisorption manner.
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Hg0 oxidation by HCl over MnFe2O4 follows the Langmuir-Hinshelwood mechanism.
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The first step (Hg0 → HgCl) is the rate-determining step of mercury oxidation.