DFT study of coadsorption of fatty acid and kerosene on fluorapatite (001) surface

IF 1.3 4区工程技术 Q4 CHEMISTRY, PHYSICAL

Physicochemical Problems of Mineral Processing Pub Date : 2023-03-05 DOI:10.37190/ppmp/161890

W. Du, Xian-bo Li, Q. Zhang

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引用次数: 2

Abstract

The adsorption of fatty acid, kerosene and fatty acid-kerosene on fluorapatite (001) surface were investigated by density functional theory (DFT) calculations. The results showed that the single fatty acid could form stable chemisorption on fluorapatite (001) surface by the O of fatty acids bonding with Ca1 site. The single kerosene could not be stably adsorbed on fluorapatite (001) surface because the H of kerosene did not form hydrogen bond with the O of PO43- on (001) surface (Osurf). For the coadsorption conformation, the chemisorption of fatty acid-kerosene on fluorapatite (001) surface was contributed by the interaction between O of fatty acids and Ca1, the H of kerosene did not bond with the Osurf, but the carbon chain length of kerosene has a large influence on the coadsorption. Compared with the coadsorption of fatty acid-decane, the adsorption of butyric acid-tetradecane and octanoic acid-tetradecane on fluorapatite (001) surface have greater adsorption energies and overlapping region of DOS between O 2p and Ca 4d, indicating that there is a synergistic effect between fatty acid and tetradecane. Meanwhile, the collaborative effects exist between the molecules of fatty acids. The interpenetrating adsorption of fatty acid and kerosene on the fluorapatite surface could improve the adsorption strength and density. The flotation test further confirmed that the single kerosene could not collect fluorapatite, but it could be collected by the single fatty acid. Besides, the synergistic effect between fatty acid and kerosene could increase the flotation recovery of fluorapatite.

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脂肪酸和煤油在氟磷灰石(001)表面共吸附的DFT研究

采用密度泛函理论(DFT)计算研究了脂肪酸、煤油和脂肪酸-煤油在氟磷灰石(001)表面的吸附。结果表明，单个脂肪酸可以通过与Ca1位点的O键结合在氟磷灰石(001)表面形成稳定的化学吸附。单煤油不能稳定吸附在氟磷灰石(001)表面，因为煤油的H不能与PO43-的O在(001)表面(Osurf)形成氢键。对于共吸附构象，脂肪酸-煤油在氟磷灰石(001)表面的化学吸附是由脂肪酸的O与Ca1的相互作用贡献的，煤油的H不与Osurf成键，但煤油的碳链长度对共吸附有较大的影响。与脂肪酸-癸烷的共吸附相比，丁酸-十四烷和辛酸-十四烷在氟磷灰石(001)表面的吸附具有更大的吸附能，并且在O 2p和Ca 4d之间有重叠的DOS区域，说明脂肪酸与十四烷之间存在协同作用。同时，脂肪酸分子之间存在协同效应。脂肪酸和煤油在氟磷灰石表面的互穿吸附可以提高吸附强度和密度。浮选试验进一步证实了单一煤油不能捕集氟磷灰石，而单一脂肪酸可以捕集氟磷灰石。此外，脂肪酸与煤油的协同作用可提高氟磷灰石的浮选回收率。

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来源期刊

Physicochemical Problems of Mineral Processing CHEMISTRY, PHYSICAL-MINING & MINERAL PROCESSING

自引率

6.70%

发文量

期刊介绍： Physicochemical Problems of Mineral Processing is an international, open access journal which covers theoretical approaches and their practical applications in all aspects of mineral processing and extractive metallurgy. Criteria for publication in the Physicochemical Problems of Mineral Processing journal are novelty, quality and current interest. Manuscripts which only make routine use of minor extensions to well established methodologies are not appropriate for the journal. Topics of interest Analytical techniques and applied mineralogy Computer applications Comminution, classification and sorting Froth flotation Solid-liquid separation Gravity concentration Magnetic and electric separation Hydro and biohydrometallurgy Extractive metallurgy Recycling and mineral wastes Environmental aspects of mineral processing and other mineral processing related subjects.