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LAPSE:2019.1573
Published Article
LAPSE:2019.1573
Density Functional Theory Analysis of the Adsorption Interactions of Carbon Impurities in Coal-associated Kaolinite
Fangqin Lu, Lingyun Liu, Fanfei Min, Jun Chen, Mingxu Zhang
December 11, 2019
Kaolinite is a difficult-to-float clay existing in coal slurries which negatively impacts coal flotation. A better understanding of its adsorption behavior would improve coal-slurry processing. Carbon impurities in the kaolinite can affect this behavior. The appearance and elemental surface composition of the carbon impurities precipitated by kaolinite oxidative treatment were microscopically analyzed, and their chemical speciation and relative C and O contents were probed. The mechanisms of adsorption on the main kaolinite cleavage planes ((001) and (001) surfaces) for two carbon-impurity structural models, a phenolic hydroxyl unit (Ph−OH) and carbon hydroxyl unit (C−OH), were considered using density functional theory methods. The carbon impurities consisted mainly of C and O, with C present mostly as C−C, C−H, and C−O species, and O existing mainly in −OH and C−O structures. Both Ph−OH and C−OH units adsorbed stably on the kaolinite (001) and (001) surfaces through hydrogen bonding between the hydroxyl groups and surfaces. A strong electrostatic attraction occurred between the Ph−OH benzene ring and kaolinite surfaces, whereas the carbon ring in C−OH did not interact with either surface. Finally, for both units, adsorption on the kaolinite (001) surface was more stable than on the (001) surface.
Keywords
adsorption mechanism, carbon impurity, coal-associated kaolinite, density functional theory
Suggested Citation
Lu F, Liu L, Min F, Chen J, Zhang M. Density Functional Theory Analysis of the Adsorption Interactions of Carbon Impurities in Coal-associated Kaolinite. (2019). LAPSE:2019.1573
Author Affiliations
Lu F: State Key Laboratory of Mining Response and Disaster Prevention and Control in Deep Coal Mines, Huainan 232001, China; College of Material Science and Engineering, Anhui University of Science and Technology, Huainan 232001, China
Liu L: State Key Laboratory of Mining Response and Disaster Prevention and Control in Deep Coal Mines, Huainan 232001, China; College of Material Science and Engineering, Anhui University of Science and Technology, Huainan 232001, China [ORCID]
Min F: College of Material Science and Engineering, Anhui University of Science and Technology, Huainan 232001, China
Chen J: State Key Laboratory of Mining Response and Disaster Prevention and Control in Deep Coal Mines, Huainan 232001, China; College of Material Science and Engineering, Anhui University of Science and Technology, Huainan 232001, China
Zhang M: College of Material Science and Engineering, Anhui University of Science and Technology, Huainan 232001, China
Journal Name
Processes
Volume
7
Issue
11
Article Number
E782
Year
2019
Publication Date
2019-11-01
Published Version
ISSN
2227-9717
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Original Submission
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PII: pr7110782, Publication Type: Journal Article
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LAPSE:2019.1573
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doi:10.3390/pr7110782
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Dec 11, 2019
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Dec 11, 2019
 
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Calvin Tsay
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