Related papers: Exploration of Zeolites as High-Performance Electr…
This work presents an ab initio exploration of fundamental mechanisms with direct relevance to dendrite formation at lithium-electrolyte interfaces. Specifically, we explore surface diffusion barriers and solvated surface energies of…
Efficient energy storage systems are crucial to address the intermittency of renewable energy sources. As multivalent batteries, Zn-ion batteries (ZIBs), while inherently low voltage, offer a promising low cost alternative to Li-ion…
In the quest for better energy storage solutions, the role of designing effective electrodes is crucial. Previous research has shown that using materials like single-side fluorinated graphene can improve the stability of ion insertion in…
It is of great importance to develop inorganic solid electrolytes with high ionic conductivity, thus enabling solid state Li-ion batteries to address the notorious safety issue about the current technology due to use of highly flammable…
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…
The surface coating of cathodes using insulator films has proven to be a promising method for high-voltage cathode stabilization in Li-ion batteries. However, there is still substantial uncertainty about how these films function,…
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…
In electrochemical systems, the structure of electrical double layers (EDLs) near electrode surfaces is crucial for energy conversion and storage functions. While the electrodes in real-world systems are usually heterogeneous, to date the…
Battery interfaces critically influence lithium-metal battery performance through their role in ion diffusion and dendrite formation. However, structural characterization of these interfaces has remained challenging due to limitations in…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…
We introduce an adhesion parameter that enables rapid screening for materials interfaces with high adhesion. This parameter is obtained by density functional theory calculations of individual single-material slabs rather than slabs…
Supercapacitors (aka electrostatic double-layer capacitors -- EDLCs) offer excellent power storage capacity and kinetics, but suffer under rapid self-discharge. We introduced a zeolite framework into the active capacitor electrode, with the…
The protection of halide perovskites is important for the performance and stability of emergent perovskite-based optoelectronic technologies. In this work, we investigate the potential inorganic protective coating materials ZnO, SrZrO3, and…
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…
We have studied the electrochemical performance of the delta-5 boron monolayer as an anode material for alkali metal (AM) and alkali earth metal (AEM) ion batteries using density functional theory simulations. The electronic properties,…
Halide solid-state electrolytes have emerged as promising candidates for all-solid-state lithium batteries due to their high oxidative stability and deformability, yet their moderate ionic conductivity remains a bottleneck. While…
The use of solid-state electrolytes to provide safer, next-generation rechargeable batteries is becoming more feasible as new materials with greater stability and higher ionic diffusion coefficients are designed. However, accurate…
Discovering new electrodes for sodium-ion battery requires clear understanding of the material process during battery operation. Using first-principles calculations, we identify mechanisms of ionic diffusion and electronic transfer in newly…
The interface plays a critical role in electrochemical systems, driving the development of various theories to investigate properties at nanoscale and microscale levels, including the electrictrochemical double layer (EDL) theory and…
All solid state Li-ion batteries employing metallic lithium as an anode offer higher energy densities while also being safer than conventional liquid electrolyte based Li-ion batteries. However, the growth of tiny filaments of lithium…