Related papers: First-principles Approaches to Simulate Lithiation…
Effective passivation of lithium metal surfaces, and prevention of battery-shorting lithium dendrite growth, are critical for implementing lithium-metal-anodes for batteries with increased power densities. Nanoscale surface heterogeneities…
Lithium metal cells are key towards achieving high specific energy and energy density for electrification of transportation and aviation. Anode-free cells are the limiting case of lithium metal cells involving no excess lithium and the…
Silicene, germanene and stanene likely to graphene are atomic thick material with interesting properties. We employed first-principles density functional theory (DFT) calculations to investigate and compare the interaction of Na or Li ions…
Lithium-ion batteries (LIBs) have an important role in the shift required to achieve a global net-zero carbon target of 2050. Electrode manufacture is amongst the most expensive steps of the LIB manufacturing process and, despite its…
Lithium (Li) plating on graphite is a significant degradation mechanism in Li-ion batteries. While numerous experimental techniques have been used to study Li plating in laboratory cells, investigations of commercial high-energy cells often…
A rechargeable lithium metal battery (LMB), which uses metallic lithium at the anode, is among the most promising technologies for next generation electrochemical energy storage devices due to its high energy density, particularly when Li…
Electrolyte filling is a time-critical step during battery manufacturing that also affects the battery performance. The underlying physical phenomena during filling mainly occur on the pore scale and are hard to study experimentally. In…
Sodium-ion batteries exhibit significant promise as a viable alternative to current lithium-ion technologies owing to their sustainability, low cost per energy density, reliability, and safety. Despite recent advancements in cathode…
The biggest challenge for the commercialization of layered structured nickel rich lithium transition metal oxide cathode is the capacity and voltage fading. Resolving this problem over the years follows an incremental progress. In this…
Liquid metal batteries are possible candidates for large scale energy storage offering a possible breakthrough of intermittent wind and solar energy exploitations. The major concern over their practical implementation is the operation at…
In this study, we present a well-defined methodology for conducting Operando X-ray absorption near-edge structure spectroscopy (XANES) in conjunction with transmission X-ray nano computed tomography (TXM-nanoCT) experiments on the…
An in situ study of deformation, fracture, and fatigue behavior of silicon as a lithium-ion battery electrode material is presented. Thin films (100-200 nm) of silicon are cycled in a half-cell configuration with lithium metal foil as…
Pseudocapacitors are energy-storage devices characterized by fast and reversible redox reactions that enable them to store large amounts of electrical energy at high rates. We simulate the response of pseudocapacitive electrodes under…
A lamellar lepidocrocite-type titanate structure with ~25% $\text{Ti}^{4+}$vacancies was recently synthesized, and it showed potential for use as an electrode in rechargeable lithium-ion batteries. In addition to lithium, we explore this…
The growth of the semiconductor and solar industry has been exponential in the last two decades due to the computing and energy demands of the world. Silicon (Si) is one of the main constituents for both sectors and, thus, is used in large…
First principles calculations based on density functional theory, with generalised gradient corrections and ultrasoft pseudopotentials, have been used to simulate solid and liquid aluminium in direct coexistence at zero pressure.…
A first-principles approach for calculating ion separation in solution through two-dimensional (2D) membranes is proposed and applied. Ionic energy profiles across the membrane are obtained first, where solvation effects are simulated…
This study is concerned with modeling detrimental deformations of the binder phase within lithium-ion batteries that occur during cell assembly and usage. A two-dimensional poroviscoelastic model for the mechanical behavior of porous…
The design of solid state batteries with lithium anodes is attracting attention for the prospect of high capacity and improved safety over liquid electrolyte systems. The nature of transport with lithium as the current carrier has as a…
Density functional theory and ab initio molecular dynamics simulations are applied to investigate the initial steps of ethylene carbonate (EC) decomposition on spinel Li(0.6)Mn(2)O(4) (100) surfaces. EC is a key component of the electrolyte…