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

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

doi:10.3969/j.issn.1000-6532.2024.03.028

Kuangchan zonghe liyong (Jun 2024)

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

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

Affiliations

Jinxia ZHANG: College of Mining Engineering, North China University of Science and Technology, Tangshan 063009, Hebei, China
Chao YANG: College of Mining Engineering, North China University of Science and Technology, Tangshan 063009, Hebei, China
Shuling GAO: School of Resources and Civil Engineering, Northeastern University, Shenyang 110819, Liaoning, China
Fusheng NIU: College of Mining Engineering, North China University of Science and Technology, Tangshan 063009, Hebei, China
Xiaofei XIN: No.2 Geological Brigade of Hebei Geology and Mineral Exploration Bureau, Tangshan 063000, Hebei, China

DOI: https://doi.org/10.3969/j.issn.1000-6532.2024.03.028
Journal volume & issue: Vol. 45, no. 3
pp. 179 – 186

Abstract

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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.

Published in Kuangchan zonghe liyong

ISSN: 1000-6532 (Print)
Publisher: Institute of Multipurpose Utilization of Mineral Resources, Chinese Academy of Geological Sciences
Country of publisher: China
LCC subjects: Technology: Mining engineering. Metallurgy
Website: http://www.kczhly.com/indexen.htm

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