Related papers: Study of voltage cycling conditions on Pt oxidatio…
We have carried out density functional theory based calculations of the size dependent formation energy and geometry of Pt islands on Ru(0001), to model Pt-Ru nanocatalysts which have been recently proposed as fuel cell anode. The Pt…
Externally applied pressure impacts the performance of batteries particularly in those undergoing large volume changes, such as lithium metal batteries. In particular, the Li$^+$ electroplating process in large format pouch cells occurs at…
We report results of a multiscale simulation study of multilayer structures consisting of graphene sheets with embedded Pt nanoparticles. Density functional theory is used to understand the energetics of Pt-graphene interfaces and provide…
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…
The thousandfold increase in data-collection speed enabled by aberration-corrected optics allows us to overcome an electron microscopy paradox - how to obtain atomic-resolution chemical structure in individual nanoparticles, yet record a…
Understanding the ultrafast vibrational relaxation following photoexcitation of molecules in a condensed phase is essential to predict the outcome and improve the efficiency of photoinduced molecular processes. Here, the vibrational…
Polymer electrolytes are critical for safe, high-energy-density solid-state batteries, yet discovering candidates that balance high ionic conductivity with high transference numbers remains a significant challenge. In this work, we develop…
Phosphate glasses for bioresorbable implants display dissolution rates that vary significantly with composition, however currently their mechanisms of dissolution are not well understood. Based on this systematic study we present new…
A common, yet unmodelled experimental phenomenon is explained first through the experimental data and then through modelling efforts. The phenomenon is a large, temporary loss in voltage during constant current discharge. This effect can be…
The study of ion dissolution from metal surfaces has a long-standing history, wherein the gradual dissolution of solute atoms with increasing electrode potential, leading to their existence as ions in the electrolyte with integer charges,…
Bimetallic nanoalloys have gained extensive attention due to their tunable properties and wide range of catalytic applications. However, achieving good compositional control in nanoalloy catalysts remains a formidable challenge. In this…
Bulk electrochemical phase transitions (EPTs) are the cornerstone of most modern electro-chemical technologies, underlying many energy storage and electrocatalytic systems. Nonetheless, the fundamental mechanisms governing EPTs in…
An isothermal porous-electrode model of a discharging lead-acid battery is presented, which includes an extension of concentrated-solution theory that accounts for excluded-volume effects, local pressure variation, and a detailed…
Porous electrodes composed of multiphase active materials are widely used in Li-ion batteries, but their dynamics are poorly understood. Two-phase models are largely empirical, and no models exist for three or more phases. Using a modified…
Plasma flow and acceleration in a magnetic mirror configuration are studied using a drift-kinetic particles-in-cell model in the paraxial approximation, with an emphasis on finite temperature effects and energy transport. Energy conversion…
Lithium-ion batteries (LIBs) of high energy density and light-weight design, have found wide applications in electronic devices and systems. Degradation mechanisms that caused by lithiation is a main challenging problem for LIBs with high…
The effect of platinum (Pt) bottom electrode texture on the tetragonality, dielectric, ferroelectric, and polarization switching response of pulsed laser deposited Ba0.8Sr0.2TiO3 (BST) thin films has been studied. The x-ray diffraction and…
We have developed a non-isothermal analytical model for the impedance of the cathode catalyst layer (CCL) in a PEM fuel cell. In-phase harmonic perturbations to the current density and temperature reduce the impedance and the static…
Lithium-ion batteries dominate battery research and industry due to their long research history and high energy density. However, increasing demand and limited lithium resources have raised lithium prices and battery costs, motivating…
The Point Defect Model (PDM) describes the corrosion resistance properties of oxide films based on interfacial reactions and defect transport, which are affected by the electric field inside the oxide film. The PDM assumes a constant…