Using late transition metals and sulfur termination groups for MXene leads to 10 ⁴ -fold increase in Al-ion transport and 2.2-fold increase in Al-ion capacity, respectively.

S/Cl anion disorder greatly enhances the stability and conductivity of Li₆PS₅Cl by inducing Li redistribution that enriches and depletes Li ions around S and Cl, respectively.

Hydrogen induced surface relaxations of Pd(100), Rh(100), and Ag(100) have been studied by density functional theory calculations. We find that the first interlayer spacings of Pd(100) and Rh(100) expand almost linearly with hydrogen coverage. This result is used to estimate the amount of remaining hydrogen atoms on the surface samples investigated in previous low-energy electron diffraction studies, unusually large top-layer expansions of which have been suggested due to hydrogen contamination. The estimated H coverages of 0.5–1.1 ML, unexpectedly high for the samples claimed as clean, indicates that Pd(100) and Rh(100) are extremely susceptible to H contamination, requiring a more careful surface cleaning process. Hydrogen adsorption could result in a significantly large top-layer expansion in Ag(100), but such H effect is not realized in experiment since a dissociative adsorption of ${\mathrm{H}}_2$ on Ag(100) is energetically improbable.

The Li ion diffusion mechanism in Li ₃ Y(Br ₃ Cl ₃ ) is the concerted motion of two Li ions moving simultaneously across the Li, Br/Cl, and Y layers, providing a low barrier (0.23 eV) and high conductivity (22.3 mS cm ⁻¹ ).