Density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations have been employed to investigate the possibility of 2D boron sheets (BSs) as an anode material in lithium ion batteries (LIBs). Among α, α₁ and η_4/28 metallic BSs, planarity is retained for the α₁ and η_4/28 polymorphs after the formation of the layered structure. The optimum anodic nature of the α₁ and α₁-AA polymorphs has been suggested based on their electronic, structural and Li adsorption/desorption studies. The highly symmetric ‘H’ site is energetically favored for Li adsorption at both 0 and 298 K. Li migration occurs from one ‘H’ site to another via the top of a boron atom, with a 0.66 and 0.39 eV energy barrier at 0 and 298 K respectively. An increase in the lithium concentration, up to a 50% coverage of ‘H’ sites, decreases the diffusion barrier gradually and reaches the saturation point at 0.59 eV (at 0 K). The lithium saturation requires eight lithium atoms per 1.63 nm² surface area of the α₁ sheet, when all ‘H’ sites become occupied. This confers the theoretical estimate of the capacity as 383 mA h g⁻¹, which is higher than that of the conventional graphitic electrode. Finally, the structural stability at the lithium saturation point is confirmed by increasing the number of layers up to four. All of these characteristics suggest the appropriateness of α₁-AA as an anode material for LIBs.

Lithium-sulfur batteries (LSBs) are among the most promising energy storage technologies due to the low cost and high abundance of S. However, the issue of polysulfide shuttling with its corresponding capacity fading is a major impediment to its commercialization. Replacing traditional liquid electrolytes with solid-state electrolytes (SEs) is a potential solution. Here, we present a comprehensive study of the thermodynamics and kinetics of the cathode-electrolyte interface in all-solid-state LSBs using density functional theory based calculations and a machine learning interatomic potential. We find that among the major solid electrolyte chemistries (oxides, sulfides, nitrides, and halides), sulfide SEs are generally predicted to be the most stable against the S₈ cathode, while the other SE chemistries are predicted to be highly electrochemically unstable. If the use of other SE chemistries is desired for other reasons, several binary and ternary sulfides (e.g., LiAlS₂, Sc₂S₃, Y₂S₃) are predicted to be excellent buffer layers. Finally, an accurate moment tensor potential to study the S₈|β-Li₃PS₄ interface was developed using an active learning approach. Molecular dynamics (MD) simulations of large interface models (>1000s atoms) revealed that the most stable Li₃PS₄(100) surface tends to form interfaces with S₈ with 2D channels and lower activation barriers for Li diffusion. These results provide critical new insights into the cathode-electrolyte interface design for next-generation all-solid-state LSBs.

In this study, the relationship between structure, cation disorder and Na-ion conduction properties is elucidated in a series of Na _{3− x} Y _{1− x} Zr _x Cl ₆ solid electrolytes.

Mg-ion storage within a covalent P-anode optimizes the anodic voltage and reduces the Mg-diffusion barrier, thereby can overcome the bottleneck in Mg-battery technology.