Alistore

Conceptual density functional theory provides descriptors (such as chemical hardness, the Fukui function, and the dual descriptor) that enable valuable computational insights into the reactivity of battery electrolyte components.

Neutron powder diffraction probes structural changes and lithium distribution in battery electrodes, but operando measurements are challenging due to the need for both reliable electrochemistry and sufficient material for good signal-to-noise.

Lithium metal hasthe potential to further increase theenergydensity of lithium batteries. However, its inherent instability withconventional liquid electrolytes, which leads to low coulombic efficiency,has limited its practical application. In this study, we introducea simple, low-cost drop-casting method to create an artificial solidelectrolyte interphase (SEI) on the lithium surface using cesium leadchloride (CsPbCl3). This inorganic protective coating enhancesthe interfacial stability between the lithium anode and the liquidelectrolyte, effectively addressing common failure mechanisms. SymmetricalLi||Li cells with CsPbCl3–Li demonstrate cyclingstability for 600 h at a current density of 1 mA/cm2 anda capacity of 1 mAh/cm2. When paired with LiFePO4 (LFP) cathodes (7.5 mg/cm2), CsPbCl3–Li||LFPbatteries retained 99.46% capacity at 1C for 250 cycles, outperforminguncoated lithium anodes. The coating strategy provides a promisingsolution for producing stable lithium metal and paves the way fordeveloping rechargeable batteries with high energy density.

Heavy metal contamination in water systems poses serious environmental and health risks, necessitating the development of efficient and sustainable treatment technologies. This study explores the adsorption performance of six adsorbent materials for heavy metal removal from aqueous solutions, focusing on two Ti 3 C 2 T x MXenes synthesized through LiF/HCl and NH 4 HF 2 /citric acid etching, commercial activated carbon, α-MnO 2 , and two biomass-derived activated carbons. The materials were characterized using XRD, FTIR, SEM, EDX, and BET analyses, revealing key differences in morphology, surface chemistry, and elemental composition. Adsorption experiments targeting Cr 6+ , Pb 2+ , Zn 2+ , and five other heavy metal ions demonstrated that Ti 3 C 2 T x - NH 4 HF 2 exhibited the highest adsorption capacities due to its delaminated structure and oxygen-rich surface. While other materials like α-MnO 2 and biosourced activated carbons with much higher specific surface area showed moderate to limited performance, the findings reiterate the critical role of surface functionality over plain surface area. The results also highlight how equilibrium-driven experiments at realistic conditions offer a more conservative and reliable assessment compared to previously reported methods. This work supports the potential of functionalized MXenes as promising materials for efficient adsorption of various heavy metal cations in wastewater treatment.

One of the challenges in the development of Mg batteries is the lack of Mg electrolytes with good compatibility with both the Mg metal anode and cathode materials. In recent years, Mg salts based on weakly coordinating anions have emerged as promising Mg electrolytes. In this work, we systematically investigate the effects of salt concentration on the physicochemical properties, salt–solvent interactions, and electrochemical performance of the Mg[Al(hfip) 4 ] 2 /G2 electrolyte. Infrared (IR) and Raman spectroscopy are used to study the changes in the electrolyte speciation across different concentrations, indicating a decreased amount of free glyme solvent with higher salt concentration. Mg plating/stripping of selected electrolytes is evaluated through three different testing protocols (conventional cycling, macrocycling, and cycling with added open‐circuit voltage (OCV) rests) and compatibility with different cathode materials such as Chevrel phase, sulfur, and various organic redox‐active compounds. In the electrochemical tests, more concentrated electrolytes demonstrated improved cathode cycling efficiency and more stable Mg plating/stripping, making an argument for Mg electrolytes with higher salt concentration. However, higher salt concentrations can increase the cost of Mg electrolytes. Further Mg electrolyte optimization should focus on adjusting electrolyte composition to specific electrode materials and other cell components, while maintaining a reasonable cost.

Liquid battery electrolytes based on mixtures of salts with weakly and strongly associating anions have emerged as a promising route toward high-performance, sustainable battery technologies. Their success is primarily attributed to the unique influence of salt composition on the solvation structure. Here, we employ classical molecular dynamics simulations, corroborated by experimental data, to study mixed lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) / lithium nitrate (LiNO3) in diglyme electrolytes, a formulation of particular interest for lithium–sulfur and lithium-oxygen batteries. We investigate how the ratio of weakly associating anions (TFSI–) to strongly associating anions (NO3–) affects ion transport within the electrolyte. Our findings reveal that the anion ratio significantly impacts both the solvation structure and the solvation dynamics, which together contribute to the distinct transport behavior observed in these systems. These findings underscore the tunability of battery electrolyte transport properties through careful mixing of anions.

Calcium batteries (CaBs) fundamentally offer a promise of sustainable high energy density storage. However, the development of functional CaB electrolytes remains a key challenge. Here, molecular simulations are used to investigate structural and dynamic properties of solvent‐free molten salt electrolytes (MSEs) containing Ca2+ and alkali cations (Li+, Na+, K+), paired with either FSI or TFSI anions. Two equimolar MSEs, [Li, Na, K, Ca]FSI and [Li, Na, K, Ca] TFSI, are examined across a range of temperatures to better understand cation–anion interactions, coordination and local structure, and ion mobility, in particular with respect to Ca2+. The interplay between cation charge density, anion structure, and thermal effects provides valuable insights into the MSEs’ macroscopic behavior. These insights inform the design of advanced electrolytes that enhance Ca2+ mobility, supporting the development of next‐generation CaBs.

Current electrolytes for calcium batteries (CaBs) rely on cumbersome salt synthesis, hindering research and development. As a subclass of CaBs, calcium metal batteries (CMBs) could potentially offer high energy density due to their use of a calcium anode. However, realizing this advantage remains difficult, largely due to calcium’s electrochemical instability. To address these challenges, we introduce a new family of electrolytes made entirely from commercially accessible Ca-salts and solvent mixtures and further demonstrate stable cycling of symmetric Ca||Ca cells using only a solvent mixture, without added salt (i.e., not being an electrolyte on its own). Notably, this cycling stability extends to CMB full cells using low salt concentration electrolytes (e.g., 0.1 M Ca(OTf)₂ in NMA:TMP), and similar full cell performance is also achieved using other combinations of salts and solvent mixtures. Extensive electrochemical testing confirms stable cycling under diverse and challenging conditions. Overall, our findings redefine electrolyte design principles and pave the way for practically useful CMB cells.