Mechanism of Selective Chlorination of Fe from Fe<sub>2</sub>SiO<sub>4</sub> and FeV<sub>2</sub>O<sub>4</sub> Based on Density Functional Theory
Vanadium slag is an important resource containing valuable elements such as Fe, V, Ti, and so on. A novel selective chlorination method for extracting these valuable elements from vanadium slag has been proposed recently. The proposed methods could recover valuable elements with a high recovery rati...
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MDPI AG
2023-01-01
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| Series: | Metals |
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| Online Access: | https://www.mdpi.com/2075-4701/13/1/139 |
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| author | Junyan Du Yiyu Xiao Shiyuan Liu Lijun Wang Kuo-Chih Chou |
| author_facet | Junyan Du Yiyu Xiao Shiyuan Liu Lijun Wang Kuo-Chih Chou |
| author_sort | Junyan Du |
| collection | DOAJ |
| description | Vanadium slag is an important resource containing valuable elements such as Fe, V, Ti, and so on. A novel selective chlorination method for extracting these valuable elements from vanadium slag has been proposed recently. The proposed methods could recover valuable elements with a high recovery ratio and less of an environmental burden, while the study on the chlorination mechanism at the atom level was still insufficient. Fe<sub>2</sub>SiO<sub>4</sub> and FeV<sub>2</sub>O<sub>4</sub> are the two main phases of vanadium slag, and the iron element can be selectively extracted via the chlorination of NH<sub>4</sub>Cl. The NH<sub>4</sub>Cl decomposes into NH<sub>3</sub> gas and HCl gas, which was the true chlorination agent. As a result, the chlorination reactions of Fe<sub>2</sub>SiO<sub>4</sub> and FeV<sub>2</sub>O<sub>4</sub> with HCl were firstly calculated using FactSage 8.0. Then, this paper studied the characteristics of HCl adsorption on the Fe<sub>2</sub>SiO<sub>4</sub>(010) surface and the FeV<sub>2</sub>O<sub>4</sub>(001) Fe-terminated surface mechanism of the selective chlorination of Fe from Fe<sub>2</sub>SiO<sub>4</sub> and FeV<sub>2</sub>O<sub>4</sub> via DFT calculations. The processes of chlorination of Fe<sub>2</sub>SiO<sub>4</sub> and FeV<sub>2</sub>O<sub>4</sub> involved the processes of removing O atoms from them with HCl gas. The iron in Fe<sub>2</sub>SiO<sub>4</sub> was selectively chlorinated because HCl could adsorb on the iron site but could not adsorb on the silicon site. The iron in FeV<sub>2</sub>O<sub>4</sub> was selectively chlorinated because the electronegativity gap between V and O was more significant than that between the Fe and O elements. |
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| language | English |
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| spelling | doaj.art-a18789681399408292853ed6489fe7562023-11-30T23:31:16ZengMDPI AGMetals2075-47012023-01-0113113910.3390/met13010139Mechanism of Selective Chlorination of Fe from Fe<sub>2</sub>SiO<sub>4</sub> and FeV<sub>2</sub>O<sub>4</sub> Based on Density Functional TheoryJunyan Du0Yiyu Xiao1Shiyuan Liu2Lijun Wang3Kuo-Chih Chou4Collaborative Innovation Center of Steel Technology, University of Science and Technology Beijing, Beijing 100083, ChinaCollaborative Innovation Center of Steel Technology, University of Science and Technology Beijing, Beijing 100083, ChinaCollaborative Innovation Center of Steel Technology, University of Science and Technology Beijing, Beijing 100083, ChinaCollaborative Innovation Center of Steel Technology, University of Science and Technology Beijing, Beijing 100083, ChinaState Key Laboratory of Advanced Metallurgy, University of Science and Technology Beijing, Beijing 100083, ChinaVanadium slag is an important resource containing valuable elements such as Fe, V, Ti, and so on. A novel selective chlorination method for extracting these valuable elements from vanadium slag has been proposed recently. The proposed methods could recover valuable elements with a high recovery ratio and less of an environmental burden, while the study on the chlorination mechanism at the atom level was still insufficient. Fe<sub>2</sub>SiO<sub>4</sub> and FeV<sub>2</sub>O<sub>4</sub> are the two main phases of vanadium slag, and the iron element can be selectively extracted via the chlorination of NH<sub>4</sub>Cl. The NH<sub>4</sub>Cl decomposes into NH<sub>3</sub> gas and HCl gas, which was the true chlorination agent. As a result, the chlorination reactions of Fe<sub>2</sub>SiO<sub>4</sub> and FeV<sub>2</sub>O<sub>4</sub> with HCl were firstly calculated using FactSage 8.0. Then, this paper studied the characteristics of HCl adsorption on the Fe<sub>2</sub>SiO<sub>4</sub>(010) surface and the FeV<sub>2</sub>O<sub>4</sub>(001) Fe-terminated surface mechanism of the selective chlorination of Fe from Fe<sub>2</sub>SiO<sub>4</sub> and FeV<sub>2</sub>O<sub>4</sub> via DFT calculations. The processes of chlorination of Fe<sub>2</sub>SiO<sub>4</sub> and FeV<sub>2</sub>O<sub>4</sub> involved the processes of removing O atoms from them with HCl gas. The iron in Fe<sub>2</sub>SiO<sub>4</sub> was selectively chlorinated because HCl could adsorb on the iron site but could not adsorb on the silicon site. The iron in FeV<sub>2</sub>O<sub>4</sub> was selectively chlorinated because the electronegativity gap between V and O was more significant than that between the Fe and O elements.https://www.mdpi.com/2075-4701/13/1/139DFTvanadium slagselective chlorination |
| spellingShingle | Junyan Du Yiyu Xiao Shiyuan Liu Lijun Wang Kuo-Chih Chou Mechanism of Selective Chlorination of Fe from Fe<sub>2</sub>SiO<sub>4</sub> and FeV<sub>2</sub>O<sub>4</sub> Based on Density Functional Theory Metals DFT vanadium slag selective chlorination |
| title | Mechanism of Selective Chlorination of Fe from Fe<sub>2</sub>SiO<sub>4</sub> and FeV<sub>2</sub>O<sub>4</sub> Based on Density Functional Theory |
| title_full | Mechanism of Selective Chlorination of Fe from Fe<sub>2</sub>SiO<sub>4</sub> and FeV<sub>2</sub>O<sub>4</sub> Based on Density Functional Theory |
| title_fullStr | Mechanism of Selective Chlorination of Fe from Fe<sub>2</sub>SiO<sub>4</sub> and FeV<sub>2</sub>O<sub>4</sub> Based on Density Functional Theory |
| title_full_unstemmed | Mechanism of Selective Chlorination of Fe from Fe<sub>2</sub>SiO<sub>4</sub> and FeV<sub>2</sub>O<sub>4</sub> Based on Density Functional Theory |
| title_short | Mechanism of Selective Chlorination of Fe from Fe<sub>2</sub>SiO<sub>4</sub> and FeV<sub>2</sub>O<sub>4</sub> Based on Density Functional Theory |
| title_sort | mechanism of selective chlorination of fe from fe sub 2 sub sio sub 4 sub and fev sub 2 sub o sub 4 sub based on density functional theory |
| topic | DFT vanadium slag selective chlorination |
| url | https://www.mdpi.com/2075-4701/13/1/139 |
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