Lithium Adsorption Research Articles

LiMn2O4 submicronization: Shorten Li+ diffusion pathway for enhancing electrochemical lithium extraction and cycle performance

Lithium extraction from brine is a key factor in ensuring the development of the lithium resource industry. The electrochemical intercalation/de-intercalation method stands as an efficient approach for lithium recovery from raw brine. Among potential electrode materials, LiMn2O4 emerges as a promising candidate due to its stability in aqueous environments. Nevertheless, a serious oxygen evolution at the anode and impurity ions co-intercalation at the cathode led to low lithium adsorption capacity and poor cycle performance when treating low-grade brine. Which were related to severe electrode polarization due to the poor Li+ diffusion performance in LiMn2O4 particles. To solve the above problem, this paper proposes a strategy to shorten the Li+ diffusion pathway in LiMn2O4 particles via particle refinement. Specifically, LiMn2O4 particles with a scale of about 500 nm were synthesized using the sol–gel method, which is one-twentieth of commercial LiMn2O4 (10 um). Furthermore, the specific surface area was nearly doubled from 0.975 m2·g−1 to 1.538 m2·g−1. Crucially, the diminished electrode polarization effectively suppressed the oxygen evolution, with a halved reduction in Mn dissolution from 0.093 % to 0.042 % per cycle. The co-intercalation of impurity ions in the cathode was also significantly reduced, resulting in doubling Li+ adsorption capacity from 8.71 mg (Li)/g (LiMn2O4) to 17.23 mg (Li)/g (LiMn2O4). Consequently, the submicron-sized LiMn2O4 exhibits superior lithium adsorption performance in the treatment of low-concentration brines, positioning it as a promising advancement in this field.

PVA-enhanced green synthesis of CMC-based lithium adsorption films

The titanium-based lithium ion sieve (HTO), renowned for its exceptional adsorption performance and cyclic stability, was utilized in addressing the global shortage of lithium resources. However, the recovery and reuse efficiency of HTO in powder form is relatively low, which limits its application in industrial fields. To address this issue, this study utilized carboxymethyl cellulose (CMC) as the principal matrix material, while polyvinyl alcohol (PVA) played a dual function as both matrix and crosslinker, negating the necessity for supplementary crosslinking materials. Employing water as the only solvent, HTO was embedded into the CMC-PVA blended film matrix. It was observed that augmenting the CMC content substantially elevates the adsorptive capability of the film. However, this enhancement comes at the cost of reduced mechanical robustness and diminished stability in solution. Consequently, by balancing the influence of adsorptive capacity and stability through fine-tuning the CMC-to-PVA ratio. Even when HTO powder is encapsulated within the film, the adsorption film retains the excellent adsorption properties of HTO, achieving an adsorption capacity for lithium of 29.21 mg g−1 within 12 h. This study provides an innovative pathway and ideas for the large-scale, low-cost production of sustainable lithium-ion adsorption materials.

One-pot synthesis of transition metals-doped LiAl-LDHs to improve lithium adsorption performance and stability

Transition metal doping of Li/Al-LDHs can alter the interlayer spacing and surface charge of LDHs, thereby enhancing adsorption performance and stability. To investigate the rules and mechanisms governing the enhancement of stability and adsorption capacity of Li/Al-LDHs through transition metal element doping, several transition metal elements (Co, Zn, Mn, Zr, and Ni) were selected, and the five types of transition metal-doped Li/Al-LDHs and one undoped Li/Al-LDHs were synthesized by a one-pot method. Compared to the original Li/Al-LDHs, the Co-doped Li/Al-LDHs exhibited higher adsorption capacity, lower dissolution loss, and greater stability. Additionally, after Co doping, the lattice constant of Li/Al-LDHs decreases, effectively reducing the intercalation energy and increasing lithium diffusion efficiency. When used for lithium adsorption, Co-Li/Al-LDHs exhibited a Li+ capacity of 12.6 mg/g and reached saturation adsorption within 90 min. Notably, Co-Li/Al-LDHs achieved a high Li+ adsorption capacity (6.46 mg/g) in East Taigener salt-lake brine. After 10 cycles, the adsorption capacity did not show any significant change, and after 336 h adsorption-desorption cycles (200 rmp, oscillation), the total Al dissolution loss was only about 0.035 ‰, demonstrating that Co doping can enhance the interlayer binding force of Li/Al-LDHs, thereby reducing the decomposition of the layered structure in solution, lowering aluminum dissolution loss, and improving structural stability. The results show that doping with transition metals can reduce the Al dissolution rate of LDHs, and Co-Li/Al-LDHs can be used as an efficient adsorbent for lithium extraction from salt lake and have higher stability.

Tailoring the Electronic Structure and Properties of Graphdiyne by Cyano Groups.

Two-dimensional (2D) materials, such as 2D carbon-based systems, have been recently the subject of intense studies, thanks to their optoelectronic properties and promising electronic performances. 2D carbon-based materials such as graphdiyne (GDY) represent an optimal platform for tuning the optoelectronic properties via precise chemical functionalization. Here, we report a synthetic strategy to precisely introduce cyano groups into the 2D GDY backbone in order to tune the electronic properties of GDY. Three kinds of cyano-modified GDY have been synthesized, namely, bearing one cyano group (CNGDY), two CN in meta (m-CNGDY), and two in para (p-CNGDY) positions. A variety of experimental data as well as first-principles calculations allowed us to elucidate the role of the cyano groups in tuning the structural and functional properties of GDYs. We found that an increase in the number of cyano groups reduces the interlayer spacing between GDY layers, increases the lithium adsorption amount, as well as impacts the lithium diffusion rate, while changes in meta- or para-position impact the energy band gap.

Oxygen-containing groups assist in enhancing Li+/K+ storage: Balancing adsorption and intercalation mechanisms

Porous carbon nanosheets were prepared using a high-temperature solid-phase method and subsequently modified through oxidative acid treatment to introduce oxygen-containing groups. The application and performance of these nanosheets as anodes in lithium-ion and potassium-ion batteries were investigated. The results indicated that the oxidative acid treatment successfully enhanced the porous carbon nanosheets' capacity for storing Li+/K+. Electrochemical analysis revealed that the oxygen-containing groups balanced intercalation and surface storage behaviors, optimizing the nanosheets' storage performance. These modified porous carbon nanosheets (termed SN@PCNs) demonstrated significantly boosted reversible Li+ and K+ storage capacities, achieving 1038.1 mAh⋅g−1 and 371.7 mAh⋅g−1 at 0.1 A g−1, respectively, while maintaining capacities of 443.3 mAh⋅g−1 for Li+ and 153.9 mAh⋅g−1 for K+ at 5.0 A g−1. Furthermore, the study emphasized the significance of a balanced surface capacitance and solid-phase diffusion storage mechanism in attaining high storage capacity and cycle stability. Moderate oxidation and the introduction of oxygen-containing groups were identified as crucial factors in optimizing performance. Additionally, potassium adsorption storage exhibited an advantage over lithium adsorption storage, and the impact of oxygen-containing groups on potassium storage performance was even more pronounced.

Calix[4]arene-decorated polymers of intrinsic microporosity for lithium isotopes separation

Due to the importance of lithium isotopes in the nuclear energy industry, there are increasing number of researchs on the lithium isotopes separation in recent years. However, the adsorbents used for lithium isotopes separation suffer from the low adsorption capacity and isotopes separation factor in aqueous phase, and is difficult to meet the requirements for industrial lithium isotopes production. In this work, two types of calix[4]arenes with different rim groups were incorporated into the polymer backbone. Both calix[4]arene decorated PIMs exhibited good lithium adsorption capacities in aqueous phase. Among them, 4-tert-butyl-calix[4]arene decorated PIM showed excellent lithium isotopes separation performance with a maximum lithium adsorption capacity of 67.99 mg·g−1 and an isotopes separation factor of 1.034 ± 0.003 in aqueous phase. The ease of preparing and stable cycling performance makes it potentially useful for industrial lithium isotopes production.

A Hollow Hemispherical Mixed Matrix Lithium Adsorbent with High Interfacial Interaction for Lithium Recovery from Brine

Mixed matrix lithium adsorbents have attracted much interest for lithium recovery from brine. However, the absence of an interfacial interaction between the inorganic lithium-ion sieves (LISs) and the organic polymer matrix resulted in the poor structural stability and attenuated lithium adsorption efficiency. Here, a novel hollow hemispherical mixed matrix lithium adsorbent (H-LIS) with high interfacial compatibility was constructed based on mussel-bioinspired surface chemistry using a solvent evaporation induced phase transition method. The effects of types of functional modifiers, LIS loading amount, adsorption temperature and pH on their structural stability and lithium adsorption performance were systematically investigated. The optimized H-LIS adsorbent with the LIS loading amount of 50 wt.% possessed the structural merit that the LIS functionally modified by dopamine exposed on both the inner and outer surfaces of the hollow hemispheres. At the best adsorption pH of 12.0, it showed a comparable lithium adsorption capacity of 25.68 mg·g−1 to the powdery LIS within 4 h, favorable adsorption selectivity of Mg/Li and good reusability that could maintain over 90% of lithium adsorption capacity after the LiCl adsorption—0.25 M HCl pickling-DI water cleaning cycling processes for three times. The interfacial interaction mechanism of H-LIS for lithium adsorption was innovatively explored via advanced microcalorimetry technology. It suggested the nature of the Li+ adsorption process was exothermic and dopamine modification could reduce the activation energy for lithium adsorption from 15.68 kJ·mol−1 to 13.83 kJ·mol−1 and trigger a faster response to Li+ by strengthening the Li+-H+ exchange rate, which established the thermodynamic relationship between the structure and Li+ adsorption performance of H-LIS. This work will provide a technical support for the structural regulation of functional materials for lithium extraction from brine.

Adsorption of Lithium onto Resin Retardion11A8 from Bayer Liquor before Seed Decomposition

Adsorption of Lithium onto Resin Retardion11A8 from Bayer Liquor before Seed Decomposition

The Recent Progress of Photothermal Evaporation for Lithium Extraction

AbstractOver the past few decades, the demand for lithium resources has increased significantly with the rapid development and extensive application of lithium‐ion batteries. Extracting lithium from salt‐lake brine is of significance because of its abundance in brines. Common methods for directly extracting lithium from salt lakes include precipitation, electrodialysis, and photothermal evaporation. Among these methods, lithium extraction using photothermal evaporation is considered an efficient and clean approach to addressing lithium shortages. In recent years, a lot of progress is made regarding lithium extraction with photothermal evaporation, so it is urgent to review the mechanistic basis and application of lithium extraction with photothermal evaporation. In this review, first, the mechanism of lithium extraction with photothermal evaporation is fully summarized, involving membrane separation, lithium‐ion sieves, and separated crystallization. Second, a series of strategies for designing various evaporators with highly efficient lithium adsorption characteristics based on photothermal materials are further discussed in detail. Finally, recommendations and perspectives on the larger‐scale development of lithium adsorbents by photothermal evaporation are proposed. Overall, this review not only offers in‐depth insight into lithium extraction from brines with low Li+ concentration, but also inspires the development and design of next‐generation lithium extraction evaporators with unprecedented properties.

Topography and structural regulation-induced enhanced recovery of lithium from shale gas produced water via polyethylene glycol functionalized layered double hydroxide

Recovering lithium from wastewater generated during shale gas operations is essential for promoting sustainable resource utilization and safeguarding the environment. This study aimed to develop a lithium adsorbent by modifying lithium-aluminum layered double hydroxide (Li/Al-LDH) using varying concentrations of polyethylene glycol (PEG) of two distinct molecular weights. Remarkably, the application of a 10 % solution of PEG400 at 293 K and a liquid-to-solid ratio of 20 mL/g yielded a substantial enhancement in the lithium adsorption capacity, increasing from 2.50 mg/g to 3.61 mg/g. Characterization studies revealed positive alterations in the physicochemical attributes of Li/Al-LDH after the integration of PEG long chains, particularly in its surface and structural properties. Moreover, DFT calculations demonstrated an increase in Li+ binding energy from −1.05 eV to −3.24 eV. The lithium adsorption process in produced water using the modified material reached equilibrium within 15 min through a spontaneous chemical reaction. Its capability to release Li+ under neutral conditions offers an environmentally friendly advantage. With a stable cyclic adsorption capacity of around 4.00 mg/g over eight rounds, the material demonstrated remarkable recyclability. This research presents a pioneering advanced lithium adsorbent for the sustainable extraction of lithium from shale gas produced water, thereby advancing the new energy sector.

VS2/ Blue Phosphorus composites for high speed lithium ions storage

Based on first-principles calculations, the potential of the H-VS2/Blue P heterojunction composite as a lithium-ion battery anode is systematically investigated. This heterojunction composite enhances the stability of the VS2 structure and increases its overall mechanical strength.The Young's modulus of the composite is 144.69 N/m, markedly exceeding that of the single layer. Furthermore, it modifies the electronic properties of the Blue P monolayer, converting it from an insulating to a metallic state.The H-VS2/Blue P heterojunction composite exhibits a high lithium adsorption energy of 4.34 eV and a low diffusion barrier of 0.15-0.19 eV, facilitating rapid lithium-ion migration during charge/discharge cycles. And the theoretical capacity of the heterojunction composite is up to 1211 mAh/g. The combination of elevated adsorption energy, low diffusion barrier, and high theoretical capacity indicates that the H-VS2/Blue P heterojunction composite is a highly promising anode material for lithium-ion batteries.

Building block design of thermally regenerable metal–organic framework composites for highly selective lithium adsorption

Crown ether-based organic lithium adsorbent has good stability for diverse lithium extraction scenarios, but hindering by its relatively low selectivity. Here, we report a building block design strategy for fabricating highly selective and thermally regenerable 12-crown-4 (12CE4) based lithium adsorbent. The synergistic coordination and ion-sieving blocks can sufficiently improve the ion selectivity and adsorption capacity of pNCE@MOF fabricated by copolymerizing thermosensitive segment and 12CE4 inside MOF. With the aid of synergistic coordination component of sulfonate group (SS), its Li+/Mg2+ selectivity increased from 12.9 to 21.8 (pNCE-SS@UiO-66) tested in 10,000 ppm salt solutions. Moreover, the 6.0 Å window of UiO-66 could successfully sieve hydrated Li+ (7.64 Å) and Mg2+ (8.56 Å), enhancing the selectivity 3.3 times from 5.1 for pNCE-SS@MOF-808 (10.0 Å) to 21.8. The adsorption capacity of pNCE-SS@UiO-66 was also optimized from 1.00 to 1.47 mmol·g−1. Furthermore, this material demonstrated a lithium selectivity of 11.5–19.8 in synthetic brines with a Mg/Li ratio of 1 to 0.1. Importantly, it could be fully regenerated in warm water at ≥ 40 °C. This work opens the door to constructing highly ion-selective functional materials via a modular method.

Lithium extraction from geothermal brine using γ-MnO2: A case study for Tuzla geothermal power plant

Geothermal brines contain high concentrations of ions and form a source of various valuable elements. The isolation of the elements from their water systems is a great challenge when the gradual depletion of ores in mining is considered. Attempts have been made for a long time to isolate valuable elements from aqueous mixtures prepared in the laboratory. However, those studies might not reflect the complexity of natural systems and might yield results that deviate significantly from the performance in real field systems. In this study, sorption is used to extract lithium ions from a representative field, Tuzla Geothermal Power Plant (TGPP) Turkey, using a mini-pilot reactor introduced to the reinjection well of the plant. Electrolytic manganese dioxide (γ-MnO2), a relatively inexpensive material widely used as the cathode material in lithium-ion batteries, was employed as a sorbent material for lithium. The sorption/desorption performance of the novel γ-MnO2 was investigated under various conditions. Sorption is performed at 360K and 2 bars. The maximum sorption performance was obtained at 1 h in Tuzla GPP. The desorption experiments were performed in acidic solutions. The concentration of Li+ in the desorption solution was found to be 25 mg/L on average when 10 g of γ-MnO2 was dispersed into 30 mL of the acidic aqueous solution. The first desorption solution was used consecutively for collecting more Li+ ions through the desorption of fresh brine-treated powder samples (cumulative desorption). By repeating this process four times consecutively, 230 mg/L of Li+ was obtained in the desorption solution. Moreover, the reusability of the γ-MnO2 sorbent was examined. The sorbent powder showed almost 40% performance efficiency compared to virgin powder under the conditions employed in this study. The use of electrolytic γ-MnO2 sorbent for lithium adsorption was found to be a promising process for practical use in the separation of lithium from geothermal brines.

Enhanced continuous lithium extraction using self-designed porous nanosorbent fibers in a fixed-bed system: Optimization and mechanistic insights

This study introduced a novel lithium/aluminum layered double hydroxide (Li/Al-LDH) nanosorbent fiber (Li-PNF) engineered for continuous lithium extraction from brine using a fixed-bed system. These fibers featured a three-dimensional interconnected mesh structure and were distinctively encapsulated with needle-like Li/Al-LDH, exhibiting a layer-by-layer configuration. Compared to conventional Li/Al-LDH, Li-PNFs demonstrated abundant mesoporous structure and larger average pore size, facilitating the mass transfer and molecular diffusion of Li+ ions. Li-PNFs possessed a static lithium adsorption capacity of approximately 13.0 mg/g, with notable selectivity against Na+ and K+. Additionally, the Li+ binding energy across three distinct sites within the atomic structure of Li-PNFs proved advantageous, particularly at the Triangle-site-Al-overlapping-O3, which reached −5.72 eV. Fixed-bed adsorption experiments confirmed that lower feed flow rates, higher initial lithium concentrations, and increased bed heights significantly enhanced the Li+ capture efficiency, achieving up to 23.83 % in a single fixed-bed experiment. Based on the prediction of adsorption penetration curves using four empirical models, it was found that the Clark and Thomas models could accurately predict the behavior of Li+ penetration through the bed. Fixed-bed desorption results indicated that optimal lithium recovery was achieved at lower feed rates, reduced lithium concentrations in the desorption solution, and elevated temperatures. Finally, the excellent cyclic adsorption/desorption performance and low preparation cost of Li-PNF further highlighted its potential for real industrial applications, offering a significant advancement in the field of lithium extraction technology.

Two-dimensional vanadium carbide (V2C) MXene derived heterostructures for high-performance lithium storage

Li3VO4 is notable for its high theoretical capacity and favorable lithium-ion insertion potential, making it a promising candidate for lithium storage applications. However, its practical use is limited by low electronic conductivity, which results in reduced electrochemical performance and significant resistance polarization during lithium storage. Herein, we developed a Li3VO4/V2CTx heterostructure using a MXene-derived approach, where Li3VO4 is anchored onto a conductive V2CTx MXene substrate. Theoretical calculations suggest that the heterostructure exhibits enhanced lithium adsorption capabilities compared to V2CTx, indicating improved interactions with lithium ions. The synthesized Li3VO4/V2CTx heterostructure demonstrates excellent rate performance and cycling stability. Additionally, a lithium-ion capacitor utilizing this heterostructure as the anode and activated carbon as the cathode achieves impressive power density and energy density. This study underscores the potential of this heterostructure as a high-performance anode material and offers valuable insights for the design of other advanced electrode materials.

Electrospun Lithium Porous Nanosorbent Fibers for Enhanced Lithium Adsorption and Sustainable Applications.

Electrospun nanosorbent fibers specifically designed for efficient lithium extraction were developed, exhibiting superior physicochemical properties. These fibers were fabricated using a polyacrylonitrile/dimethylformamide matrix, with viscosity and dynamic mechanical analysis showing that optimal interactions were achieved at lower contents of layered double hydroxide. This meticulous adjustment in formulation led to the creation of lithium porous nanosorbent fibers (Li-PNFs-1). Li-PNFs-1 exhibited outstanding mechanical attributes, including a yield stress of 0.09 MPa, a tensile strength of 2.48 MPa, and an elongation at a break of 19.7%. Additionally, they demonstrated pronounced hydrophilicity and hierarchical porous architecture, which greatly favor rapid wetting kinetics and lithium adsorption. Morphologically, they exhibited uniform smoothness with a diameter averaging 546 nm, indicative of orderly crystalline growth and a dense molecular arrangement. X-ray photoelectron spectroscopy and density functional theory using Cambridge Serial Total Energy Package revealed modifications in the spatial and electronic configurations of polyacrylonitrile due to hydrogen bonding, facilitating lithium adsorption capacity up to 13.45 mg/g under optimal conditions. Besides, kinetics and isotherm showed rapid equilibrium within 60 min and confirmed the chemical and selective nature of Li+ uptake. These fibers demonstrated consistent adsorption performance across multiple cycles, highlighting their potential for sustainable use in industrial applications.

A First Principles Study of Lithium Adsorption in Nanoporous Graphene

Recently, nanoporous graphene has attracted great interest in the scientific community. It possesses nano-sized holes; thus, it has a highly accessible surface area for lithium adsorption for energy storage applications. Defective graphene has been extensively studied. However, the lithium adsorption mechanism of nanoporous graphene is not clearly understood yet. Here, we present theoretical investigations on the lithium-ion adsorption mechanism in nanoporous graphene. We perform ab initio electronic structure calculations based on density functional theory. Lithium adsorption in a graphene nanopore is studied and adsorption sites are determined. We also study different lithium-ion distributions in graphene nanopores to determine the best lithium–nanoporous graphene structures for lithium-ion batteries. We show that lithium ions can be adsorbed in a graphene nanopore, even in a single layer of graphene. It is also shown that adding more nanopores to multilayer nanoporous graphene can result in higher Li storage capacity for new-generation lithium-ion batteries.

Exploring the thermodynamics and dynamics of lithium ions inserted into Li1-xMn2O4 electrode at different temperatures

Efficient lithium extraction via electrochemical adsorption holds great promise for resource utilization and energy storage. However, the mechanism of how temperature influences the electrochemical adsorption process, particularly the thermodynamics and dynamics in the liquid, liquid–solid interface, and solid remains unclear. To address this challenge, we explored the impact of temperature (273.15 to 328.15 K) using Li1-xMn2O4 as an adsorbent. For the liquid phase, the conductivity increased from 0.89 to 0.95 S/m following lnΛ = -0.11(1000/T) + 0.27 in thermodynamics; the solution viscosity decreased from 1.71 × 10-3 to 5.15 × 10-4 Pa·s conforming lnη = 1.96(1000/T) − 13.54 in dynamics. For the liquid–solid interface, the charge transfer resistance (Rct) decreased from 42.03 to 25.17 ohm obeying ln(1/Rct) = -0.82(1000/T) − 0.69 in thermodynamics; the exchange current (i0) showed a positive correlation with temperature in fitting Logi0 = -0.50(1000/T) − 1.40 in dynamics. For the solid phase, the increase in reduction peak voltage (ERP) and the decrease in Gibbs free energy (G), entropy (S), and enthalpy (H) all indicate that the increase of temperature promotes lithium ions to inserted into Li1-xMn2O4 in thermodynamics; the increased diffusion coefficient (DLi+(S)) and higher reduction peak current (IRP) suggest that higher temperature strengthens lithium ions diffusion and insertion in dynamics. In the temperature range, the adsorption capacity gradually increased from 1.15 to 7.37 mg/g, the initial current enhanced from −3.40 × 10-4 to −1.85 × 10-3 A, the terminal current raised from −1.59 × 10-4 to −7.40 × 10-4 A, and the current efficiency improved from 31.28 % to 66.11 % in the temperature range. This work provides a deeper understanding of the impact of temperature on the electrochemical lithium adsorption process from thermodynamics and dynamics. This work also offers crucial guidance for the upgrading of electrochemical lithium adsorption technology and can be applied to other fields such as energy storage, catalysis, and synthesis, providing a valuable reference for optimizing reaction parameter design in thermodynamics and dynamics.

Small‐Molecule Polycyclic Aromatic Hydrocarbons as Exceptional Long‐Cycle‐Life Li‐Ion Battery Anode Materials

The growing demand for cost‐effective and sustainable energy‐storage solutions has spurred interest in novel anode materials for lithium‐ion batteries (LIBs). In this study, the potential of small‐molecule polycyclic aromatic hydrocarbons (SMPAHs) as promising candidates for LIB anodes is explored. Through a comprehensive experimental approach involving electrode fabrication, material characterization, and electrochemical testing, the electrochemical performance of SMPAHs, including naphthalene, biphenyl, 9,9‐dimethylfluorene, phenanthrene, p‐terphenyl, and pyrene (Py), is thoroughly investigated. In the results, the impressive cycle stability, high specific capacity, and excellent rate capability of the SMPAH electrode are revealed. Additionally, a direct contact prelithiation strategy is implemented to enhance the initial Coulombic efficiency (ICE) of SMPAH anodes, yielding significant improvements in the ICE and cycle stability. Computational simulations provide valuable insights into the electrochemical behavior and lithium‐storage mechanisms of SMPAHs, confirming their potential as effective anode materials. The simulations reveal favorable lithium adsorption sites, the predominant storage mechanisms, and the dissolution mechanism of Py through computational calculations. Overall, in this study, the promise of SMPAHs is highlighted as sustainable anode materials for LIBs, advancing energy‐storage technologies toward a greener future.

Predicting the performance of lithium adsorption and recovery from unconventional water sources with machine learning

Selective lithium (Li) recovery from unconventional water sources (UWS) (e.g., shale gas waters, geothermal brines, and rejected seawater desalination brines) using inorganic lithium-ion sieve (LIS) materials can address Li supply shortages and distribution issues. However, the development of high-performance LIS materials and the optimization of recovery-related operating parameters are hampered by the variety of production methods, intricate procedures, and experimental expenses. Machine learning (ML) techniques offer potential solutions for enhancing LIS material development. We collected literature data on Li adsorption, categorizing 16 parameters into adsorbent parameters, operating parameters, and solution components. Three tree-based algorithms—Random Forest (RF), Gradient Boosting Decision Trees (GBDT), and Extreme Gradient Boosting (XGBoost)—were used to evaluate the impact of these parameters on lithium adsorption. The grouped random splitting method limited data leakage and mitigated overfitting. XGBoost demonstrated the best performance, with an R² of 0.98 and a root-mean-squared error (RMSE) of 1.72. The SHAP values highlighted that operating parameters were the most influential, followed by adsorbent parameters and coexisting ion concentrations. Therefore, focusing on optimizing operating parameters or making targeted improvements on LIS based on operating conditions will enhance LIS performances in UWS. These insights are crucial for optimizing Li adsorption processes and designing effective inorganic LIS materials.