First Principles Calculation and Analysis of Adsorption of Choline Deep with Zinc Oxide

ZHANG Jinxia; YANG Chao; GAO Shuling; NIU Fusheng; XIN Xiaofei

doi:10.3969/j.issn.1000-6532.2024.03.028

2024 No. 3

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Article navigation > Multipurpose Utilization of Mineral Resources > 2024 > 45(3): 179-186, 192

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ZHANG Jinxia, YANG Chao, GAO Shuling, NIU Fusheng, XIN Xiaofei. First Principles Calculation and Analysis of Adsorption of Choline Deep with Zinc Oxide[J]. Multipurpose Utilization of Mineral Resources, 2024, 45(3): 179-186, 192. doi: 10.3969/j.issn.1000-6532.2024.03.028

Citation:

ZHANG Jinxia, YANG Chao, GAO Shuling, NIU Fusheng, XIN Xiaofei. First Principles Calculation and Analysis of Adsorption of Choline Deep with Zinc Oxide[J]. Multipurpose Utilization of Mineral Resources, 2024, 45(3): 179-186, 192. doi: 10.3969/j.issn.1000-6532.2024.03.028

First Principles Calculation and Analysis of Adsorption of Choline Deep with Zinc Oxide

1.
College of Mining Engineering, North China University of Science and Technology, Tangshan 063009, Hebei, China
2.
School of Resources and Civil Engineering, Northeastern University, Shenyang 110819, Liaoning, China
3.
No.2 Geological Brigade of Hebei Geology and Mineral Exploration Bureau, Tangshan 063000, Hebei, China

More Information

Corresponding author: YANG Chao, YC@163.com

Received Date: 13 July 2022

Publish Date: 25 June 2024

Abstract

Abstract

This is an article in the field of metallurgical engineering. In order to better realize the leaching of zinc oxide from zinc-containing dust, Materials Studio software based on density functional theory was used to simulate and optimize the crystal structure of zinc oxide and the structure of three kinds of choline deep eutectic solvents, and the mutual adsorption model of the two was calculated. The calculated results show that the ZnO(001) plane is a complete cleavage plane, and the highest occupied state near the Fermi level shifts to the left, and the peak of the highest occupies state increases, and the p orbital of O and the d orbital of Zn are more active, which are the active sites of the ZnO(001) plane. Optimization of three choline hyper eutectic solvent shows that choline chloride forms multiple intermolecular hydrogen bonds with three different hydrogen bond donors centered on chlorine atom. The adsorption model of deep eutectic solvents and zinc oxide was calculated using Forcite module. The results shows that the interaction strength of zinc oxide with three choline deep eutectic solvent is Chcl-MA >Chcl-Urea>Chcl-Eg. The radial distribution function shows that malonic acid makes it easier for Cl in choline chloride to chemisorb with Zn. In the three kinds of hydrogen bond donors, the activity of oxygen atomic functional groups forming chemical bonds with Zn is C=O, N-O and C-O, indicating that C=O in malonic acid makes the combination of Chcl-MA and ZnO more stable. Results show that the leaching temperature of Chcl-MA is 70 ℃ and the liquid-solid ratio is 10∶1. Under the condition of leaching time of 1 h for 60 min, single mineral zinc oxide can be almost completely leached, and the leaching effect is far greater than that of Chcl-Urea and Chcl-Eg, thus proving the accuracy of molecular simulation and providing theoretical guidance for the leaching of zinc-containing dust in choline deep eutectic solvent.
- Metallurgical engineering /
- Deepeutectic solvent /
- Zinc oxide /
- Complete cleavage plane /
- Interaction energy /
- Chemisorption

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References

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