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To develop a high-density and long-life lithium-ion battery, a technology is needed that allows non-destructive visualization of the spatial distribution of deteriorated parts after cycle test. In the present study, we measured the…
An important objective of designing lithium-ion rechargeable battery cells is to maximize their rate performance without compromising the energy density, which is mainly achieved through computationally expensive numerical simulations at…
Untangling the relationship between reactions, mass transfer, and temperature within lithium-ion batteries enables control approaches that mitigate thermal hot spots and slow degradation. Here, we develop an efficient physics-based…
Due to the rapid growth in the demand for high-energy-density Li batteries and insufficient global Li reserves, the anode-free Li metal batteries are receiving increasing attention. Various strategies, such as surface modification and…
The design and performance of liquid metal batteries, a new technology for grid-scale energy storage, depend on fluid mechanics because the battery electrodes and electrolytes are entirely liquid. Here we review prior and current research…
The atomistic mechanisms during lithiation and delithiation of amorphous Si nanowires ($a$-SiNW) have been investigated over cycles by molecular dynamics simulations. First, the Modified Embedded Atom Method (MEAM) potential from Cui et al.…
Passivating lithium ion battery electrode surfaces to prevent electrolyte decomposition is critical for battery operations. Recent work on conformal atomic layer deposition (ALD) coating of anodes and cathodes has shown significant…
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…
In the context of the development of NMR Fermi contact shift calculations for assisting structural characterization of battery materials, we propose an accurate, efficient, and robust approach based on the use of an all electron method. The…
Oxidative decomposition of organic-solvent-based liquid electrolytes at cathode material interfaces has been identified as a main reason for rapid capacity fade in high-voltage lithium ion batteries. The evolution of "cathode electrolyte…
Dendrite free electrodeposition of lithium metal is necessary for the adoption of high energy density rechargeable lithium metal batteries. Here, we demonstrate a new mechanism of using a liquid crystalline electrolyte to suppress dendrite…
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…
Layered lithium intercalating transition metal (TM) oxides are promising cathode materials for Li-ion batteries. Here we scrutinize the recently developed strongly constrained and appropriately normed (SCAN) density functional method to…
Lithium-sulfur (Li-S) batteries have become one of the most attractive alternatives over conventional Li-ion batteries due to their high theoretical specific energy density (2500 Wh/kg for Li-S vs. $\sim$250 Wh/kg for Li-ion). Accurate…
Li-ion battery (LIB) research has continuing importance for the entire range of applications from consumer products to vehicle electrification and grid stabilization. In many cases, standard electrochemical methods only provide an overall…
Solid-state lithium batteries possess numerous advantages, such as high energy density, excellent cycle stability, superior mechanical strength, non-flammability, enhanced safety, and extended service life. These characteristics make them…
We investigate the behavior of oxygen vacancies in three different metal-oxide semiconductors (rutile and anatase TiO2, monoclinic WO3, and tetragonal ZrO2) using a recently proposed hybrid density-functional method in which the fraction of…
The parasitic reactions associated with reduced oxygen species and the difficulty in achieving the high theoretical capacity have been major issues plaguing development of practical non-aqueous Li-O2 batteries. We hereby address the above…
We demonstrate a physical mechanism that enhances a splitting of diatomic $\rm Li_2$ at cellulose surfaces. The origin of this splitting is a possible surface induced diatomic excited state resonance repulsion. The atomic Li is then free to…
We present the design of a modular multipurpose cell for monitoring the degradation of materials in extreme environments. This cell decouples the reference electrode from the working and counter electrodes, permitting precise…