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Interfacial deposition stability between Li metal and a solid electrolyte (SE) is important in preventing interfacial contact loss, mechanical fracture, and dendrite growth in Li-metal solid-state batteries (SSB). In this work, we…
Higher energy density and longer lifetime are the requirements for next-generation lithium-ion batteries. A promising anode material is silicon, which offers high specific capacity, but its significant volume change during lithiation and…
In this article, we derive and discuss a physics-based model for impedance spectroscopy of lithium batteries. Our model for electrochemical cells with planar electrodes takes into account the solid-electrolyte interphase (SEI) as porous…
A major goal of many spectroscopic techniques is to provide comprehensive information on the local chemical environment. Electron transfer mediated decay (ETMD) is a sensitive probe of the environment since it is actively involved in this…
Understanding electrochemical phenomena at complex liquid solid interfaces requires linking real time structural dynamics with atomic scale interfacial chemistry. Here, we integrate operando synchrotron X-ray fluorescence and diffraction…
Ammonium tetrathiomolybdate (ATM) spontaneously self assembles on Au electrodes forming a hydrophilic, air stable, pH (3-11) tolerant multilayer that is stable over a reasonably large potential window. The ATM functionalized Au electrodes…
Leakage currents through insulators received continuous attention for decades, owing to their importance for a wide range of technologies, and interest in their fundamental mechanisms. This work investigates the leakage currents through…
Mean-field theory and scaling arguments are presented to model polyelectrolyte adsorption from semi-dilute solutions onto charged surfaces. Using numerical solutions of the mean-field equations, we show that adsorption exists only for…
Renewable energy is critical for combating climate change, whose first step is the storage of electricity generated from renewable energy sources. Li-ion batteries are a popular kind of storage units. Their continuous usage through…
An appropriate description of the lithiation/delithiation dynamics in bi-phasic primary cathode particles of Li-ion batteries requires an accurate treatment of the conditions holding at the interface between the particle and the surrounding…
Electrolyte reduction products form the solid-electrolyte interphase (SEI) on negative electrodes of lithium-ion batteries. Even though this process practically stabilizes the electrode-electrolyte interface, it results in continued…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…
Understanding degradation in battery cathodes and other functional materials requires simultaneous knowledge of structural, chemical, and electronic changes in three dimensions (3D). Here, we present a simultaneous ADF-EDS-EELS tomography…
Solid polymer electrolytes for lithium batteries promise improvements in safety and energy density if their conductivity can be increased. Nanostructured block copolymer electrolytes specifically have the potential to provide both good…
We have employed the highly accurate complex absorbing potential based ionization potential equation-of-motion coupled cluster singles and doubles (CAP-IP-EOM-CCSD) method to study the various intermolecular decay processes in ionized…
We perform phase-field simulations of the electrodeposition process that forms dendrites within metal-anode batteries including anisotropic representation. We describe the evolution of a phase field, the lithium-ion concentration, and an…
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…
The description of the chemical bond between a solid surface and an atom or a molecule is the fundamental basis for understanding a broad range of scientific problems in heterogeneous catalysis, semiconductor device fabrication, and fuel…
The applied potential governs lithium-intercalation and electrode passivation reactions in lithium ion batteries, but are challenging to calibrate in condensed phase DFT calculations. In this work, the "anode potential" of charge-neutral…
We study the linear stability of transient electrodeposition in a charged random porous medium, whose pore surface charges can be of any sign, flanked by a pair of planar metal electrodes. Discretization of the linear stability problem…