DFT simulation of S-species interaction with smithsonite (0 0 1) surface: Effect of water molecule adsorption position
Surface sulfidization is the key to achieving good flotation performance of smithsonite, but its reaction mechanism at the atomic level remains poorly understood. In this work, the interaction of two S-species, i.e., S2− and SH− with smithsonite (0 0 1) surface in presence of water molecule was inve...
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| Format: | Article |
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Elsevier
2019-12-01
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| Series: | Results in Physics |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379719315967 |
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| author | Jian Liu Yong Zeng Majid Ejtemaei Anh V. Nguyen Yu Wang Shuming Wen |
| author_facet | Jian Liu Yong Zeng Majid Ejtemaei Anh V. Nguyen Yu Wang Shuming Wen |
| author_sort | Jian Liu |
| collection | DOAJ |
| description | Surface sulfidization is the key to achieving good flotation performance of smithsonite, but its reaction mechanism at the atomic level remains poorly understood. In this work, the interaction of two S-species, i.e., S2− and SH− with smithsonite (0 0 1) surface in presence of water molecule was investigated using the density functional theory (DFT). The results indicated that the initial adsorption position of H2O molecule on the smithsonite surface had an important influence on the sulfuration reaction. There was no chemical interaction between S-species and smithsonite surface when the H2O molecule was perpendicularly placed between the S-species and surface Zn atom. However, when the H2O molecule was placed nearby the surface Zn atom, S-species repelled the H2O molecule from the surface and took place chemical interaction with the Zn atom. DOS analysis showed that the interaction of S-species with smithsonite surface in presence of H2O molecule nearby Zn atom mainly involved the S3p orbital and Zn 3d 4 s orbitals. Despite the partial overlap of 3p orbital with Zn 3d 4 s orbitals confirmed the chemical interaction between S-species and surface Zn atom, such interaction was not well strong and stable in nature due to the presence of S 3p and Zn 3d orbitals at different energy levels, which made them inferior matched with each other. Compared with S2−, HS− repelled the H2O molecule from the surface more easily and interacted with surface Zn atom, as confirmed by the electron density analysis. Keywords: Smithsonite, Sulfidization, Water molecule, DFT |
| first_indexed | 2024-12-12T17:46:57Z |
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| id | doaj.art-8f59129cd3764a4a937f9179e78bd9bd |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-12-12T17:46:57Z |
| publishDate | 2019-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-8f59129cd3764a4a937f9179e78bd9bd2022-12-22T00:16:55ZengElsevierResults in Physics2211-37972019-12-0115DFT simulation of S-species interaction with smithsonite (0 0 1) surface: Effect of water molecule adsorption positionJian Liu0Yong Zeng1Majid Ejtemaei2Anh V. Nguyen3Yu Wang4Shuming Wen5State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization, Kunming University of Science and Technology, Kunming 650093, China; Corresponding author.State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization, Kunming University of Science and Technology, Kunming 650093, ChinaSchool of Chemical Engineering, The University of Queensland, Brisbane 4067, AustraliaSchool of Chemical Engineering, The University of Queensland, Brisbane 4067, AustraliaState Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization, Kunming University of Science and Technology, Kunming 650093, ChinaState Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization, Kunming University of Science and Technology, Kunming 650093, ChinaSurface sulfidization is the key to achieving good flotation performance of smithsonite, but its reaction mechanism at the atomic level remains poorly understood. In this work, the interaction of two S-species, i.e., S2− and SH− with smithsonite (0 0 1) surface in presence of water molecule was investigated using the density functional theory (DFT). The results indicated that the initial adsorption position of H2O molecule on the smithsonite surface had an important influence on the sulfuration reaction. There was no chemical interaction between S-species and smithsonite surface when the H2O molecule was perpendicularly placed between the S-species and surface Zn atom. However, when the H2O molecule was placed nearby the surface Zn atom, S-species repelled the H2O molecule from the surface and took place chemical interaction with the Zn atom. DOS analysis showed that the interaction of S-species with smithsonite surface in presence of H2O molecule nearby Zn atom mainly involved the S3p orbital and Zn 3d 4 s orbitals. Despite the partial overlap of 3p orbital with Zn 3d 4 s orbitals confirmed the chemical interaction between S-species and surface Zn atom, such interaction was not well strong and stable in nature due to the presence of S 3p and Zn 3d orbitals at different energy levels, which made them inferior matched with each other. Compared with S2−, HS− repelled the H2O molecule from the surface more easily and interacted with surface Zn atom, as confirmed by the electron density analysis. Keywords: Smithsonite, Sulfidization, Water molecule, DFThttp://www.sciencedirect.com/science/article/pii/S2211379719315967 |
| spellingShingle | Jian Liu Yong Zeng Majid Ejtemaei Anh V. Nguyen Yu Wang Shuming Wen DFT simulation of S-species interaction with smithsonite (0 0 1) surface: Effect of water molecule adsorption position Results in Physics |
| title | DFT simulation of S-species interaction with smithsonite (0 0 1) surface: Effect of water molecule adsorption position |
| title_full | DFT simulation of S-species interaction with smithsonite (0 0 1) surface: Effect of water molecule adsorption position |
| title_fullStr | DFT simulation of S-species interaction with smithsonite (0 0 1) surface: Effect of water molecule adsorption position |
| title_full_unstemmed | DFT simulation of S-species interaction with smithsonite (0 0 1) surface: Effect of water molecule adsorption position |
| title_short | DFT simulation of S-species interaction with smithsonite (0 0 1) surface: Effect of water molecule adsorption position |
| title_sort | dft simulation of s species interaction with smithsonite 0 0 1 surface effect of water molecule adsorption position |
| url | http://www.sciencedirect.com/science/article/pii/S2211379719315967 |
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