N.J.J. de Klerk
12 records found
1
All-solid-state Li-ion batteries promise safer electrochemical energy storage with larger volumetric and gravimetric energy densities. A major concern is the limited electrochemical stability of solid electrolytes and related detrimental electrochemical reactions, especially b ...
The high Li-ion conductivity of the Li7P3S11 sulfide-based solid electrolyte makes it a promising candidate for all-solid-state lithium batteries. The Li-ion transport over electrode-electrolyte and electrolyte-electrolyte interfaces, vital for ...
Computational modeling is vital for the fundamental understanding of processes in Li-ion batteries. However, capturing nanoscopic to mesoscopic phase thermodynamics and kinetics in the solid electrode particles embedded in realistic electrode morphologies is challenging. In pa ...
diffusion path, amplitude of vibrations, jum ...
The main challenge of sodium-ion batteries is cycling stability, which is usually compromised due to strain induced by sodium insertion. Reliable high-voltage cathode materials are needed to compensate the generally lower operating voltages of Na-ion batteries compared to Li-i ...
Density functional theory (DFT) molecular dynamics (MD)-simulations were performed on cubic and tetragonal Na3PS4. The MD simulations show that the Na-conductivity based on the predicted self-diffusion is high in both the cubic and tetragonal phases. High ...
Diffusion Mechanism of Li Argyrodite Solid Electrolytes for Li-Ion Batteries and Prediction of Optimized Halogen Doping
The Effect of Li Vacancies, Halogens, and Halogen Disorder
Using density functional theory molecular dynamics simulations, the origin of the Li-ion conductivity in argyrodite solid electrolytes is investigated. The simulations show that besides Li-ion vacancies in Li6PS5Cl and Li6PS5Br, the ...
Tetragonal and cubic phase Na3PS4 sodium electrolytes were successfully prepared by a relatively low rotation speed mechanical milling (400 rpm) route, aiming at homogeneous materials. The influence of the mechanical milling and annealing on the structure ...
Unravelling Li-Ion Transport from Picoseconds to Seconds
Bulk versus Interfaces in an Argyrodite Li6PS5Cl-Li2S All-Solid-State Li-Ion Battery
One of the main challenges of all-solid-state Li-ion batteries is the restricted power density due to the poor Li-ion transport between the electrodes via the electrolyte. However, to establish what diffusional process is the bottleneck for Li-ion transport requires the abilit ...