Insights into the adsorption performance and mechanism of hydrated Ca ion on talc (0 0 1) basal surface from DFT calculation

Luo, Yi; Ou, Leming; Chen, Jianhua; Zhang, Guofan; Xia, Yuqin; Zhu, Bo; Zhou, Hao

doi:10.1016/j.ijmst.2022.05.007

Cited by 24 publications

(9 citation statements)

References 41 publications

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“…Figure b is not the final state of Ca(OH) + after adsorption on the surface of pyrite. It has been reported that the calcium ion can form a stable 6-fold-coordinated configuration, , which implies that adsorbed Ca(OH) + on the hydroxylated pyrite surface can further adsorb water molecules. However, it is worth noting that once the coordination number is higher than six, the central calcium ion will stabilize the coordination configuration by delocalizing water molecules .…”

Section: Resultsmentioning

confidence: 99%

Progressive Hydrophilic Processes of the Pyrite Surface in High-Alkaline Lime Systems

et al. 2023

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Pyrite, as a disturbing gangue mineral in the beneficiation of valuable sulfide minerals and coal resources, is usually required to be depressed for floating in flotation practice. Specifically, the depression of pyrite is achieved by causing its surface to be hydrophilic with the assistance of depressants, normally with inexpensive lime used. Accordingly, the progressive hydrophilic processes of the pyrite surface in high-alkaline lime systems were studied in detail using density functional theory (DFT) calculations in this work. The calculation results suggested that the pyrite surface is prone to hydroxylation in the high-alkaline lime system, and the hydroxylation behavior of the pyrite surface is beneficial to the adsorption of monohydroxy calcium species in thermodynamics. Adsorbed monohydroxy calcium on the hydroxylated pyrite surface can further adsorb water molecules. Meanwhile, the adsorbed water molecules form a complex hydrogen-bonding network structure with each other and with the hydroxylated pyrite surface, which makes the pyrite surface further hydrophilic. Eventually, with the adsorption of water molecules, the adsorbed calcium (Ca) cation on the hydroxylated pyrite surface will complete its coordination shell surrounded by six ligand oxygens, which leads to the formation of a hydrophilic hydrated calcium film on the pyrite surface, thus achieving the hydrophilization of pyrite.

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Section: Resultsmentioning

confidence: 99%

Progressive Hydrophilic Processes of the Pyrite Surface in High-Alkaline Lime Systems

et al. 2023

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“…Theoretical calculations based on DFT (described in detail in SI) were conducted to expound the isomorphous substitution of P in gypsum lattices during phase transformation. As shown in Figure 14, the binding energy (Δ E B ) of different adsorbates (SO 4 2− , H 3 PO 4 , H 2 PO 4 − , HPO 4 2− ) with α‐HH and DH was calculated using Cambridge Sequential Total Energy Package (CASTEP) 36 …”

Section: Resultsmentioning

confidence: 99%

“…(i) Isomorphous substitution of P to calcium sulfate Theoretical calculations based on DFT (described in detail in SI) were conducted to expound the isomorphous ) with α-HH and DH was calculated using Cambridge Sequential Total Energy Package (CASTEP). 36 In the interaction with DH, the binding energy was ranked as HPO 2− in structure implied that H 3 PO 4 was difficult to chemically adsorb or bind to calcium sulfate in the presence of SO 4 2− . Hence, P was not incorporated into α-HH crystals (Figure 13D,E).…”

Section: Isomorphous Substitution and Adsorption Of P During α-Hh Cry...mentioning

confidence: 99%

Efficient extraction of impurities from phosphogypsum during crystal regulation of α‐hemihydrate gypsum

Guan

Sun

et al. 2023

J Am Ceram Soc.

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Phosphogypsum (PG) is a solid waste generated during the “wet phosphoric acid process.” The phosphorus (P) impurities and low‐value‐added recycling products seriously constrain PG re‐utilization, which results in its massive accumulation and thus occupies large land areas and poses a severe pollution threat to the environment. In this study, by regulating gypsum crystal and P species in CaCl2–HCl solutions under mild conditions, efficient removal of P impurities (leaching efficiency of 97.78%) and synchronous preparation of high‐strength α‐CaSO4·0.5H2O (α‐HH) (compressive strength of 35.2 MPa) from PG were achieved during the phase transition from CaSO4·2H2O (DH) to α‐HH, which was a reaction of DH dissolution, followed by α‐HH crystallization. The co‐crystalline P was fully released during the dissolution process, which was necessary to efficiently eliminate P impurities. HCl dissolved the released P and transformed them into the protonated specie (H3PO4) with less similarity to SO42−, which prevented the recombination of the released P with gypsum during the crystallization process. Furthermore, α‐HH morphology and size were controlled by seeding in the mixed solutions. The formation of regular large α‐HH crystals with a low‐specific surface area significantly weakened the surface adsorption of P in solutions and further increased the P leaching efficiency. More importantly, the large stumpy α‐HH was identified as high‐strength gypsum with high added value. This work would provide innovative guidance to efficiently remove impurities from gypsum and pioneer a cost‐effective approach for clean and high‐value utilization of industrial gypsum residues.

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“…Extensive studies have also been conducted on ions and depressants (CMC like), as well as mineral particles [180][181][182], but few studies have employed the quantum chemical method [183,184]. CMC is a high-molecular-weight polysaccharide that is widely used to depress talc.…”

Section: Other Silicate Mineralsmentioning

confidence: 99%

“…It is known that the addition of metal cations can reinforce the depression of CMC on the talc flotation. Therefore, Luo et al [183,184] reported the adsorption mechanism of Ca and Al ions on the talc (001) basal surface using DFT calculations. The results demonstrated that [Ca(OH)(H 2 O) 3 ] + and [Ca(H 2 O) 6 ] 2+ are effective hydrated components for the adsorption of surface Ca 2+ ions.…”

Section: Other Silicate Mineralsmentioning

confidence: 99%

Application of Quantum Chemistry in the Study of Flotation Reagents

Tang,

Chen,

Chen

et al. 2023

Minerals

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Flotation reagents are significant for modifying the interfacial characteristics of mineral grains to achieve the effective separation of minerals. Since the 1960s, when quantum chemistry was first introduced into the study of flotation reagents, many achievements have been made, although some controversial topics remain. The application of quantum chemistry in the research of flotation reagents for the separation of various minerals in the past decade is herein comprehensively and systematically reviewed. The main directions and gaps of current research are pointed out, the theoretical basis for the design and development of novel flotation reagents is summarized, and more importantly, the potential for the targeting design and development of efficient, selective, and environmentally friendly flotation reagent molecules by means of quantum chemistry is explored.

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Insights into the adsorption performance and mechanism of hydrated Ca ion on talc (0 0 1) basal surface from DFT calculation

Cited by 24 publications

References 41 publications

Progressive Hydrophilic Processes of the Pyrite Surface in High-Alkaline Lime Systems

Progressive Hydrophilic Processes of the Pyrite Surface in High-Alkaline Lime Systems

Efficient extraction of impurities from phosphogypsum during crystal regulation of α‐hemihydrate gypsum

Application of Quantum Chemistry in the Study of Flotation Reagents

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