Related papers: Computational screening and experimental validatio…
Wadsley-Roth (WR) niobates have emerged as high-rate anode materials that can combine rapid ionic diffusion with good electronic conductivity. WR compounds have been defect-enhanced by limited annealing, however, such materials often…
Wadsley-Roth crystal structures are an attractive class of materials for batteries because lithium diffusion is facilitated by the ReO3-like block structure with electron transport enabled by edge-sharing along shear planes. However, clear…
Wadsley--Roth crystallographic shear phases form a family of compounds that have attracted attention due to their excellent performance as lithium-ion battery electrodes. The complex crystallographic structure of these materials poses a…
We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start…
High-performance anodes for rechargeable Li-ion battery are produced by nanostructuring of the transition metal oxides on a conductive support. Here, we demonstrate a hybrid material of MnO2 directly grown onto fabrics of carbon nanotube…
Lithium niobate is a promising material for developing quantum acoustic technologies due to its strong piezoelectric effect and availability in the form of crystalline thin films of high quality. However, at radio frequencies and cryogenic…
Composite materials achieved by including transition-metal oxides with different structures and morphologies in sulfur are suggested as scalable cathodes for high-energy lithium-sulfur (Li-S) batteries. The composites contain 80 wt.% sulfur…
A new superstructure of layered pristine LiNiO2 (LNO) was obtained optimizing a large supercell of the 166 space group, the one observed experimentally by XRD, and relaxing both cell parameters and internal positions. The crystal structure…
Solid-state electrolytes are essential in the development of all-solid-state batteries. While density functional theory (DFT)-based nudged elastic band (NEB) and ab initio molecular dynamics (AIMD) methods provide fundamental insights on…
Newly designed Li-ion battery cathode materials with high capacity and greater flexibility in chemical composition will be critical for the growing electric vehicles market. Cathode structures with cation disorder were once considered…
Using density functional theory calculations, many researchers have predicted that various tungsten-nitride compounds WN$_x$ ($x$ > 1) will be "ultra-compressible" or "superhard", $i.e.$ as hard as or harder than diamond. These compounds…
Using first principles calculations, we study the ground-state structure of bulk proton-exchanged lithium niobate, which is also called hydrogen niobate and is widely used in waveguides. Thermodynamics helps to establish the most favorable…
Stable and fast ionic conductors for magnesium cathode materials have the prospect of enabling high energy density batteries beyond current Lithium-ion technologies. So far, only a few candidate materials have been identified leading to…
High-performance piezoelectric resonators are promising energy storage elements for piezoelectric power conversion due to their compact footprint and low loss at frequencies where conventional magnetic components become bulky and…
Herein, we performed ab initio screening to identify the best doping of LiNiO2 to achieve improved cycle performance in lithium ion batteries. The interlayer interaction that dominates the c-axis contraction and overall performance was…
Metastable cation-disordered compounds have greatly expanded the synthesizable compositions of solid-state materials and drawn sharp attention among battery electrochemists. While such a strategy has been very successful in a few well-known…
Ferroelectric domain walls are nm-sized interfaces between sections of different allowed values of the spontaneous polarization, the so-called domains. These walls - neutral or charged - can be created, displaced, deleted, and recreated…
We present a high-throughput computational screening for fast lithium-ion conductors to identify promising materials for application in all solid-state electrolytes. Starting from more than 30,000 Li-containing experimental structures…
In the quest to increase battery performance, nanostructuring battery electrodes gives access to architectures with electrical conductivity and solid-state diffusion regimes not accessible with traditional electrodes based on aggregated…
The overpotential, dissociation rate, electrode potential distributions and current density are suggested in this study to analyze the Nickel Vanadium Redox Flow Battery (NVRFB). Due to its large capacity and ecofriendly properties, NVRFB…