Related papers: Lithium Ion Solvation and Diffusion in Bulk Organi…
Traditional approaches to identify ion-transport pathways often presume equal probability of occupying all hopping sites and focus entirely on finding the lowest migration barrier channels between them. Although this strategy has been…
Li-Ion Solid-State Electrolytes (Li-SSEs) are a promising solution that resolves the critical issues of conventional Li-Ion Batteries (LIBs) such as poor ionic conductivity, interfacial instability, and dendrites growth. In this study, a…
Future lithium-based batteries are expected to use solid electrolytes to achieve higher energy density and fast charge capabilities. The majority of solid electrolytes are thermodynamically unstable against layered oxide cathodes. Here, the…
Based on a collective description of electrolytes composed of charge-regulated macro-ions and simple salt ions, we analyze their equilibrium charge state in the bulk and their behavior in the vicinity of an external electrified surface. The…
As all-solid-state batteries (SSBs) develop as an alternative to traditional cells, a thorough theoretical understanding of driving forces behind battery operation is needed. We present a fully first-principles-informed model of potential…
The distribution of ions at the air/water interface plays a decisive role in many natural processes. It is generally understood that polarizable ions with low charge density are surface-active, implying they sit on top of the water surface.…
The high-temperature performance of liquid $Li_{17}Pb_{83}$, a key fusion reactor material, is governed by its atomic-scale dynamics. Using ab initio molecular dynamics, we discover that lithium diffusion is not free but confined within…
Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…
We study the electrophoretic flow of suspensions of charged colloids with a mesoscopic method that allows to model generic experimental conditions. We show that for highly charged colloids their electrophoretic mobility increases…
We present a continuum theory of electrolytes composed of a waterlike solvent and univalent ions. First, we start with a density functional $\cal F$ for the coarse-grained solvent, cation, and anion densities, including the Debye-H\"uckel…
All-solid-state batteries are currently developed at high pace and show a strong potential for market introduction within the next years. Though their performance has improved considerably over the last years, investigation of their…
We formulate the continuum field equations and constitutive equations that govern deformation, stress, and electric current flow in a Li-ion half-cell. The model considers mass transport through the system, deformation and stress in the…
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polarizable medium. Originating in molecular chemistry with finite…
The prospects of phosphorene as an anode material for high performance Li-ion battery was systematically investigated from the first principle calculations and experimental measurements. The diffusion energy barriers of a Li atom moving…
Li$_6$PS$_5$Cl is a promising candidate for the solid electrolyte in all-solid-state Li-ion batteries. In applications, this material is in a polycrystalline state with grain boundaries (GBs) that can affect ionic conductivity. While…
Despite decades of study, the identity of the dominant \ce{Li+}-conducting phase within the inorganic SEI of Li-ion batteries remains unresolved. While the mosaic model describes LiF/\ce{Li2O}/\ce{Li2CO3} nanocrystallites within a…
Quasielastic neutron scattering (QENS) measurements combined with first principles based moleculardynamics calculations were conducted to study the dynamics of Li$^+$ ions in a solid-state electrolyte La$_{2/3-x}$Li$_{3x}$TiO$_{3}$ (LLTO)…
Lithium and sodium solid electrolytes feature polyanion frameworks and highly mobile cations. Understanding and quantifying the impact of polyanion dynamics on cations will help us to unravel the complex role that anion play in superionic…
Describing Li-ion battery positive electrodes in terms of distinct transition metal or oxygen redox regimes can lead to confusion in understanding metal-ligand hybridisation, oxygen dimerisation, and degradation. There is a pressing need to…
The alkali atoms, due to their small sizes and low charge ionic states, are most eligible to intercalate in the structural layers of V2O5. We have applied ab-initio density functional theory to study the dynamics of Li-ion in layers of…