Thermodynamic evaluation and optimization of the Li, Na, K, Mg, Ca, Sr // F, Cl reciprocal system

Renaud, Elizabeth; Robelin, Christian; Gheribi, Aïmen E.; Chartrand, Patrice

doi:10.1016/j.jct.2011.03.015

Cited by 22 publications

(2 citation statements)

References 13 publications

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“…While this work was in progress, we became aware of a recent thermodynamic evaluation of the Li, Na, K, Mg, Ca, Sr//F, Cl system in which the calculated phase diagram of the SrF 2 –SrCl 2 system showed good agreement with the experimental data. In this case, similarly to the experimental study of the BaF 2 –BaBr 2 system, only one mixed fluoride-chloride compound was reported, namely, SrFCl.…”

Section: Discussionmentioning

confidence: 87%

Crystal Chemistry in the Barium Fluoride Chloride System

Hagemann

D’Anna

Daku

et al. 2012

Crystal Growth & Design

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The crystal chemistry of the barium fluoride chloride system is studied both experimentally and theoretically. Different synthetic approaches yield nanocrystalline materials as well as large single crystals. The crystalline phases identified so far are BaFCl, Ba12F19Cl5 and Ba7F12Cl2 (in two modifications) and compared with analogous compounds. It is demonstrated that the compound Ba2F3Cl reported by Fessenden and Lewin 50 years ago corresponds to Ba7F12Cl2. The phase diagram of the BaCl2 – BaF2 system is reinvestigated for fluoride mole fractions between 0.5 and 1. The peritectic formation of Ba12F19Cl5 is observed. Periodic DFT calculations are performed for all structures in this system, including a hypothetical structure for Ba2F3Cl, based on the experimental structure of Ba2H3Cl. The energy of formation of the different barium fluoride chloride compounds from BaCl2 and BaF2 (normalized for one barium atom per formula unit), as calculated by DFT at 0K, is within only about ± 15 kJ/mol. Comparison with recent experimental results on calcium and strontium hydride chloride (bromide) compounds, suggest the possibility of a mutual exclusion between the M2X3Y and M7X12Y2 (M = Ca, Sr, Ba, Pb, X = H, F, Y = Cl,Br) structures. The single crystal structure of PbFBr is also reported

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Section: Discussionmentioning

confidence: 87%

Crystal Chemistry in the Barium Fluoride Chloride System

Hagemann

D’Anna

Daku

et al. 2012

Crystal Growth & Design

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“…These included the molten salt literature and the commercially available FactSage software program for thermodynamic and phase diagram calculations. [6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25] FactSage [5] includes the thermodynamic and material property databases, and computational models. FactSage is a fully integrated thermochemical database that couples proven FactSage software with self-consistent critically assessed FACT thermodynamic data.…”

Section: Introductionmentioning

confidence: 99%

Use of Thermodynamic Modeling for Selection of Electrolyte for Electrorefining of Magnesium from Aluminum Alloy Melts

Gesing¹,

Das²

2016

Metall Mater Trans B

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experimental proof-of-concept was demonstrated for RE-12 TM electrorefining process of extraction of desired amount of Mg from recycled scrap secondary Al molten alloys. The key enabling technology for this process was the selection of the suitable electrolyte composition and operating temperature. The selection was made using the FactSage thermodynamic modeling software and the light metal, molten salt, and oxide thermodynamic databases. Modeling allowed prediction of the chemical equilibria, impurity contents in both anode and cathode products, and in the electrolyte. FactSage also provided data on the physical properties of the electrolyte and the molten metal phases including electrical conductivity and density of the molten phases. Further modeling permitted selection of electrode and cell construction materials chemically compatible with the combination of molten metals and the electrolyte.

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Electrochemically Mediated Lithium Extraction for Energy and Environmental Sustainability

Zeng,

Li,

Wan

et al. 2024

Adv Funct Materials

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The demand for lithium resources is growing rapidly due to the continuous development of the lithium‐ion battery, which plays an important part in the renewable energy industry. Global sources of lithium are ores and brine, of which 59% are distributed in saline brine. However, the significant lithium resources in saline brine have not been fully utilized. The electrochemical deintercalation method (EDM) for lithium extraction from saline brine is a promising technique because of its environmental friendliness, high selectivity, and cost‐effectiveness. Nevertheless, the application of EDM is greatly limited by the easy dissolution of electrode materials like LiMn2O4 and the cost of mass production. Also, there are a few existing review articles on the EDM for lithium extraction. To address this gap, this review provides a comprehensive overview of the current methods for lithium extraction from saline brine, systematically summarizes the technical status of the EDM, and pays special attention to the preparation method and modification of electrode materials. This review gives new insight into the mechanism of EDM and provides a new design strategy for the evaluation methods of EDM.

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Thermodynamic evaluation and optimization of the Li, Na, K, Mg, Ca, Sr // F, Cl reciprocal system

Cited by 22 publications

References 13 publications

Crystal Chemistry in the Barium Fluoride Chloride System

Crystal Chemistry in the Barium Fluoride Chloride System

Use of Thermodynamic Modeling for Selection of Electrolyte for Electrorefining of Magnesium from Aluminum Alloy Melts

Electrochemically Mediated Lithium Extraction for Energy and Environmental Sustainability

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