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| Study on adsorption calculation of sulfur component on the surface of smithsonite |
| Received:October 11, 2018 Revised:January 28, 2019 |
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| DOI： |
| KeyWord:smithsonite;sulfur component;vulcanization. |
| Author | Institution |
| WANG Yu |
昆明理工大学 |
| LIU Jian |
昆明理工大学国土资源工程学院 |
| ZENG Yong |
复杂有色金属资源清洁利用国家重点实验室 |
| DONG Wen Chao |
昆明理工大学国土资源工程学院 |
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| Abstract: |
| In this paper, the first principle of quantum chemical calculation is used to simulate the adsorption of different sulfur components on the dissociation surface of smithsonite (001). The adsorption mechanism of sulfur components on the surface of smithsonite is studied. The calculation results of adsorption energy show that the adsorption of S2- on smithsonite (001) surface is more stable than that of HS- adsorption, and the absolute value of the adsorption energy is larger. The sulfur components are mainly adsorbed at the Zn position. The results of density of states before and after adsorption show that the adsorption of sulfur components on the surface of the smithsonite forms a new Zn-S chemical bond. The results of Mulliken population analysis show that the sulfur component is adsorbed on the surface of the smithsonite to form a new Zn-S bond, and the charge is mainly transferred from Zn to S. The calculation results illustrate the vulcanization mechanism of the smithsonite and provide a theoretical basis for the study the vulcanization flotation of the smithsonite. |
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