Effects of Hydration on the Adsorption of Benzohydroxamic Acid on the Lead-Ion-Activated Cassiterite Surface: A DFT Study

He, Jianyong; Zhang, Hongliang; Yue, Tong; Sun, Wei; Hu, Yuehua; Zhang, Chenyang

doi:10.1021/acs.langmuir.0c03575

Cited by 32 publications

(18 citation statements)

References 73 publications

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“…New characteristic peaks were present in the energy band nearly − 14~-8eV, and the curves on C 20 H 40 and C 18 H 36 may shift to the lower energy when compared with kaolinite, especially in the energy band − 10 ~ 0eV, which also con rmed that a rearrangement of the electron clouds and strong chemical bonding between kaolinite and the organic molecules. The peak values of state density after adsorption may also increase dramatically, the value on C 20 H 40 may reach to 70.4 electrons/eV, higher than that on C 18 H 36 and kaolinite before adsorption, verifying that the effect on adsorption between kaolinite and C 20 H 40 can be more signi cant, which may be consistent with the adsorption energy shown in Table .4 [24,35,36].…”

Section: Calculation Of State Densitysupporting

confidence: 70%

DFT Study of The Interaction Characteristics Between the Organic Matter and Minerals In Coal-Series Kaolin

Huang¹,

Lei²,

He³

et al. 2021

Preprint

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Coal-series kaolin is an associated mineral resource in coal mining process, often contains organic components and other discoloring impurities, which may lower the quality and limit the industrial application. However, the occurrence, stability of organic component and how they affect the surface physical and chemical properties of coal-series kaolin is known little. In this article, several representative organic components have been enrolled for analyzing the interactions with different minerals of the coal-series kaolin. Results shows that the unsaturated double bonds may be easier to adsorb with kaolinite, and the energy on C20H40 is the least among all the compositions. Among the different crystal planes of kaolinite, the (001) surface may possess higher adsorption characteristic on the organic molecules, which may be consistent with the crystal face index of the kaolinite. While the adsorption energy between the organic molecules and the impurities in coal-series kaolin was positive all the time, suggesting that the organic matter could only adsorb with kaolinite compared with the impurities such as pyrite, quartz and anatase. Calculations of state density also showed that the displacement of the energy band for kaolinite may shift to the lower state after adsorbed with different organic matter, also a rearrangement and significant increase of peak values for the state density may occur after adsorption. This study aims to provide a theoretical basis for the occurrence state and stability differences of different organic matters on the coal-series kaolin, also further solve the long-term problems of restricting the whiteness and comprehensive utilization of coal-series kaolin resources.

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Section: Calculation Of State Densitysupporting

confidence: 70%

DFT Study of The Interaction Characteristics Between the Organic Matter and Minerals In Coal-Series Kaolin

Huang¹,

Lei²,

He³

et al. 2021

Preprint

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“…where E system is the electronic energy of the total system of the reagent and the mineral surface with water from first-principles calculations and E reagent and E surface+water are the corresponding energies of the reagent and the mineral surface with water, respectively [21,29,30].…”

Section: Dft Calculationsmentioning

confidence: 99%

Selective Separation of Fluorite from Scheelite Using N-Decanoylsarcosine Sodium as a Novel Collector

et al. 2022

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Fluorite and scheelite, which are strategic calcium-bearing minerals, have similar active sites (Ca2+); as a result, the efficient separation of the two minerals is still one of the world’s most difficult problems in the field of flotation. In this work, N-decanoylsarcosine sodium (SDAA), a non-toxic and low-cost amino acid surfactant, was applied in the flotation separation of fluorite from scheelite for the first time. In the test, single mineral, binary mixed minerals, and actual ore experiments showed that the pre-removal of fluorite from scheelite by reverse flotation can be achieved. The results of adsorption capacity detections, zeta potential tests, and FTIR analysis showed that the negatively charged SDAA prefers to adsorb onto the positively charged fluorite surface due to the electrostatic interaction. The results of crystal chemistry and DFT calculations showed that SDAA has a stronger chemical interaction and more electron transfer numbers to the Ca atom on the fluorite surface and forms a Ca-SDAA complex. Therefore, the significant difference in the adsorption behavior of SDAA on the surfaces of two minerals provided a new insight into the separation efficiency of amino acids and possesses a great potential for industrial application in scheelite flotation.

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“…The kinetic energy cutoff of the plane-wave basis sets was set to be 400 eV. , As shown in Figure , the hydrated cassiterite surface has been adopted to perform the periodic calculations because the surface tin site (purple spheres) can be easily hydrated. All these surface structures were obtained from our previous work . A vacuum space of 30 Å along the z -direction was set to minimize the interaction of adjacent layers.…”

Section: Experimental Sectionmentioning

confidence: 99%

“…All these surface structures were obtained from our previous work. 65 A vacuum space of 30 Å along the z-direction was set to minimize the interaction of adjacent layers. The k-point sampling mesh was set as 2 × 2 × 1.…”

Section: ■ Experimental Sectionmentioning

confidence: 99%

Interface Interaction of Benzohydroxamic Acid with Lead Ions on Oxide Mineral Surfaces: A Coordination Mechanism Study

Sun

Chen

et al. 2021

Langmuir

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Surface coordination chemistry is important in areas such as adsorption, separation, and catalysts. In this work, surface coordination interactions of benzohydroxamic acid (BHA) with the lead ion [Pb(II)] adsorbed on the cassiterite surface have been investigated by first-principles calculations due to its great significance in froth flotation. Cluster calculations show that BHA possesses the weakest chelation with Pb(II) due to the electron withdrawal ability of the benzyl ring in comparison with other hydroxamic acids. Pb(II) thermodynamically prefers to react with the cassiterite surface rather than BHA. On the other hand, the partial density of states and the atomic overlap populations have consistently verified that the adsorption of BHA results in a better symmetry in electron densities than the hydrated Pb(II). The electron density maps and the electronic localization functions have further visualized the rearrangement of the 6s2 lone pair around the lead atom. It can be concluded that the surface coordination mechanisms of Pb(II) on oxide minerals can be attributed to the coordination ability of BHA and the unique electronic structure of Pb(II), which accounts for the reported better flotation performance of the pre-assemble strategy than the pre-activating approach. This work sheds some new light on the unique coordination activation mechanism of metal ions on oxide mineral surfaces. It should be instructive to design and screen new environment-friendly flotation reagents and flotation flowsheets.

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Effects of Hydration on the Adsorption of Benzohydroxamic Acid on the Lead-Ion-Activated Cassiterite Surface: A DFT Study

Cited by 32 publications

References 73 publications

DFT Study of The Interaction Characteristics Between the Organic Matter and Minerals In Coal-Series Kaolin

DFT Study of The Interaction Characteristics Between the Organic Matter and Minerals In Coal-Series Kaolin

Selective Separation of Fluorite from Scheelite Using N-Decanoylsarcosine Sodium as a Novel Collector

Interface Interaction of Benzohydroxamic Acid with Lead Ions on Oxide Mineral Surfaces: A Coordination Mechanism Study

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