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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…
(Li,Al)-co-doped magnesium spinel (Li$_x$Mg$_{1-2x}$Al$_{2+x}$O$_4$) is a solid lithium-ion electrolyte with potential use in all-solid-state lithium-ion batteries. Interfaces with spinel electrodes, such as Li$_y$Mn$_2$O$_4$ and…
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…
We propose a minimal nonlinear closure ODE for the dynamic active-area factor of a battery interface and show that it exhibits a saddle-node bifurcation when the smoothing rate saturates with surface roughness. The closure is the simplest…
Based on ab initio calculations, we examine the incorporation of Li atoms in the MoS2/graphene interface. We find that the intercalated Li atoms are energetically more stable than Li atoms adsorbed on the MoS2 surface. The intercalated…
LiMn2O4 (LMO), cathodes present large stability when cycled in aqueous electrolytes, contrasting its behavior in conventional organic electrolytes in Lithium-ion batteries (LIBs). To elucidate the mechanisms underlying this distinctive…
Surface stresses, in nano-sized anode particles undergoing chemomechanical interactions, have a relaxing effect on the diffusion-induced stresses thus improving the mechanical endurance of the particles, whereas, the compressive effect of…
Lithium (Li) metal anodes are essential for developing next-generation high-energy-density batteries. However, Li dendrite/whisker formation caused short-circuiting issue and short cycle life have prevented lithium metal from being viably…
The performances of lithium-ion batteries are set by the electrodes materials capacity to exchange lithium ions and electrons faster and reversibly. To this goal Ni-rich layered metal oxides, especially LiNiO2, are attractive electrode…
Performing an analysis within density functional theory, we develop insight into the structural and electronic properties of the oxide heterostructure LaAlO3/SrTiO3. Electrostatic surface effects are decomposed from the internal lattice…
We report on the origin of the surface structural disordering in graphite anodes induced by lithium intercalation and deintercalation processes. Average Raman spectra of graphitic anodes reveal that cycling at potentials that correspond to…
Electrochemical impedance spectra for battery electrodes are usually interpreted using models that assume isotropic active particles, having uniform current density and symmetric diffusivities. While this can be reasonable for amorphous or…
Key to advancing lithium-ion battery technology, and in particular fast charging capabilities, is our ability to follow and understand the dynamic processes occurring in operating materials under realistic conditions, in real time, and on…
Hafnia-based nanostructures and other high-k dielectrics are promising wide-gap materials for developing new opto- and nanoelectronics devices. They possess a unique combination of physical and chemical properties such as insensitivity to…
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…
We introduce a stochastic lattice model to investigate the effects of pore formation in a passive layer grown with products of metal corrosion. It considers that an anionic species diffuses across that layer and reacts at the corrosion…
Recent years have seen a rapidly escalating demand for battery technologies capable of storing more energy, charging more quickly and having longer usable lifetimes, driven largely by increased electrification of transport and by grid-scale…
The practical implementation of lithium-metal anodes has been hindered by uncontrollable dendrite formation and interfacial instability. This study presents a defect-engineering approach of a chemically stable and electrically insulating…
Charge transfer between metal nanoparticles and the supported TiO2 surface is primarily important for catalytic applications as it greatly affects the catalytic activity and the thermal stability of the deposited nanoparticles on the…
Electrical conductivity is an inherent property of a hydrophobic porous media (HPM) and has critical applications. This research aims to provide a solution for predicting the electrical conductivity of nanoscale HPM with heterogeneous pore…