A density functional theory insight into the extraction mechanism of lithium recovery from alkaline brine by β‐diketones

Abstract

In this study, the mechanism of lithium extraction with β-diketones was investigated by resolving the reaction mechanism, thermodynamic property, and molecular interaction through density functional theory approach. Before the selective extraction of lithium, the β-diketones had tautomerism with the product of enol. The enol struc-

Insights into adsorbent materials for lithium extraction by capacitive deionization: reconceptualizing the role of materials informatics

“…These calculations allow for precise and efficient computation of atom interactions solely from quantum mechanics, electrostatic potential distribution, charge transfer, and others, providing in-depth insights into the adsorption mechanisms of specific lithium-ion adsorption materials and enabling theoretical predictions of structural improvements. 82,83 Additionally, computation-driven databases, typically harnessing crystal structure information from experimental databases, offer a robust approach for discerning patterns and correlations from previously inaccessible datasets. For instance, Iklima Oral et al investigated the selective complexation of Li + over other metal ions by DFT calculations, for 15-, 12-, and 9-membered CEs and their derivatives, where the best selectivity of Li + over Mg 2+ was achieved by thio-benzo-15-crown-5.…”

Reviewing Advanced Treatment of Hydrocarbon-Contaminated Oilfield-Produced Water with Recovery of Lithium

“…Density functional theory (DFT) has developed as a powerful tool for understanding chemical processes at the molecular level in recent years. Extraction techniques vary among solvent extraction procedures and often include complex chemical structures, thermodynamic factors, and a variety of interactions [165]. The synergistic impact of λ-MnO 2 and graphene in the composite film for the adsorption of Li + was comprehensively investigated by Zhang et al [166] in terms of Li + ion selectivity, ion conductivity, and electron conductivity.…”

An Antisolvent Extraction Strategy for Extrusion Granulation Enhancement of Aluminum-Based Lithium Adsorbent Used in Ultrahigh Mg2+/Li+ Salt Lake Brines

“…Lithium has seen a constant increase in demand with the rapid promotion of electric vehicles and the vigorous development of energy storage technology worldwide. − Lithium recovery from brines is relatively feasible from economic and environmental considerations, which has attracted enormous interest from researchers in recent decades. − The adsorption method of extracting lithium is particularly suitable for low-lithium-grade brines with an ultrahigh Mg 2+ /Li + mass ratio that is far more than 20 because it is highly selective, simple, low cost, and environmentally friendly. − Up to date, the aluminum-based lithium adsorbents, lithium/aluminum-layered double hydroxides (Li/Al-LDHs), are the first successfully industrialized adsorbents used in brines for lithium recovery, attributing to their desorption properties without solubility loss. − Li/Al-LDHs are typical two-dimensional structures and consist of positively charged host layers formed by Al–O octahedra and linked by hydrogen bonds with anions and water molecules sandwiched. Lithium cations exist in the holes of the hydroxide layers composed of the Al–O octahedral without forming chemical bonds with other elements. , …”