Related papers: Electrochemical stability and lithium insertion at…
Li+ transport within a solid electrolyte interphase (SEI) in lithium ion batteries has challenged molecular dynamics (MD) studies due to limited compositional control of that layer. In recent years, experiments and ab initio simulations…
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…
Lithium-ion batteries rely on particulate porous electrodes to realize high performance, especially the fast-charging capability. To minimize the particle-wise reaction heterogeneities that may lead to local hot spots, deeper understandings…
Solid-state batteries (SSBs) have recently been proposed as promising alternatives to conventional Li-ion batteries because of their high level of safety and power density. The engineering of SSBs requires comprehensive modeling of their…
The electrical double layer (EDL) at aqueous solution-metal oxide interfaces critically affects many fundamental processes in electrochemistry, geology and biology, yet understanding its microscopic structure is challenging for both theory…
Magnetohydrodynamically induced interface instability in liquid metal batteries is analyzed. The batteries are represented by a simplified system in the form of a rectangular cell, in which strong vertical electric current flows through…
Li2FeSiO4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h/g). However, its development has faced significant challenges arising from structural complexity and poor…
Next-generation high-energy-density batteries require ideally stable metal anodes, for which smooth metal deposits during battery recharging are considered a sign of interfacial stability that can ensure high efficiency and long cycle life.…
We investigate energetic stability and dissociation dynamics of water adsorption at the LaAlO3 surface of the n-type LaAlO3/SrTiO3 (LAO/STO) interface and its effect on electronic properties of the interface by carrying out first-principles…
The most promising solid electrolytes for all-solid-state Li batteries are oxide and sulfide ceramics. Current ceramic solid electrolytes are brittle and lack the toughness to withstand the mechanical stresses of repeated charge and…
In this work, the structural stability and the electronic properties of LiNiBO 3 and LiFe x Ni (1-x) BO 3 are studied using first principle calculations based on density functional theory. The calculated structural parameters are in good…
The Solid-Electrolyte Interphase, SEI, formed on a battery electrode has been a central area of research for decades. This thin, complex layer profoundly impacts the electrochemical deposition morphology and stability of the metal in…
We explore the potential of novel antiperovskite c-Na3HS to be a solid-state electrolyte for sodium-ion batteries. To investigate the dynamical stability, phase stability, thermal stability, mechanical stability and ionic, electronic and…
Solid-state batteries require electrolytes that sustain high ionic conductivity under the mechanical environment of a functioning cell. Lattice strain, arising from stack pressure, thermal cycling, or lattice mismatch at interfaces, can…
We study the stability of Li-O compounds as a function of pressure, with Li ion battery applications and fundamental chemical interest in mind. Using the ab initio evolutionary algorithm, we predict stability of novel compounds LiO4, Li5O3…
Rechargeable lithium metal batteries (LMBs) with an ultrahigh theoretical energy density have attracted more and more attentions for their crucial applications of portable electronic devices, electric vehicles, and smart grids. However, the…
Li$_xTM$O$_2$ (TM={Ni, Co, Mn}) are promising cathodes for Li-ion batteries, whose electrochemical cycling performance is strongly governed by crystal structure and phase stability as a function of Li content at the atomistic scale. Here,…
Cathode particle fracture is widely recognised as a major degradation mechanism in lithium-ion batteries, yet cracking also permits electrolyte wetting of newly exposed internal surfaces, modifying interfacial reaction pathways. The…
Using cryogenic transmission electron microscopy, we revealed three dimensional (3D) structural details of the electrochemically plated lithium (Li) flakes and their solid electrolyte interphase (SEI), including the composite SEI skin-layer…
Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…