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Solid-state ion conductors hold promise as next generation battery materials. To realize their full potential, an understanding of atomic-scale ion conduction mechanisms is needed, including ionic and electronic degrees of freedom.…
Li-ion conductivity is one of the essential properties that determine the performance of cathode materials for Li-ion batteries. Here, using the density functional theory, we investigate the polaron stability and its effect on the Li-ion…
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…
Two-dimensional (2D) materials as electrodes is believed to be the trend for future Li-ion and Na-ion batteries technologies. Here, by using first-principles methods, we predict that the recently reported borophene (2D born sheet) can serve…
Ceramic solid-state batteries with sodium (Na) metal electrodes promise enhanced safety and energy density compared to contemporary secondary batteries. However, the critical delamination of the Na metal electrode during discharge - when…
In the present work, we provide broadband dielectric spectra showing strong electrode polarization effects for various materials, belonging to very different material classes. This includes both ionic and electronic conductors as, e.g.,…
Electrophoresis has been shown as a novel methodology to enhance heat conduction capabilities of nanocolloidal dispersions. A thoroughly designed experimental system has been envisaged to solely probe heat conduction across nanofluids by…
Stable and fast ionic conductors for magnesium cathode materials have the prospect of enabling high energy density batteries beyond current Lithium-ion technologies. So far, only a few candidate materials have been identified leading to…
Liquid metal electrodes are one of the key components of different electrical energy storage technologies. The understanding of transport phenomena in liquid electrodes is mandatory in order to ensure efficient operation. In the present…
Replacing lithium ions with sodium ions as the charge carriers in rechargeable batteries can induce noticeable differences in the electrochemical storage mechanisms of electrode materials. Many material parameters, such as particle size,…
Motivated by experimental suggestions of anionic redox processes helping to design higher energy lithium ion-battery cathode materials, we investigate this effect using first-principles electronic structure calculations for Li-rich layered…
We investigated the metal-insulator transition for epitaxial thin films of the perovskite CaFeO3, a material with a significant oxygen ligand hole contribution to its electronic structure. We find that biaxial tensile and compressive strain…
Solid-state superionic conductors (SSICs) are promising alternatives to liquid electrolytes in batteries and other energy storage technologies. The rational design of SSICs and ultimately their deployment in battery technologies is hindered…
We present a thermodynamic analysis of the driving forces for intercalation and conversion reactions in battery cathodes across a range of possible working ion, transition metal, and anion chemistries. Using this body of results, we analyze…
The cointercalation of sodium with the solvent organic molecule into graphite can resolve difficulty of forming the stage-I Na-graphite intercalation compound, which is a predominant anode of Na-ion battery. To clarify the mechanism of such…
Theoretical modeling of electroosmosis through conducting (ideally polarizable) nanochannels is reported. Based on the theory of induced charge electrokinetics, a novel nanofluidic system which possesses both adjustable ion selective…
Electrides are ionic crystals with electrons acting as anions occupying well-defined lattice sites. These exotic materials have attracted considerable attention in recent years for potential applications in catalysis, rechargeable…
By means of the first-principle calculations, we have investigated electronic, magnetic properties and correlation effects for the newly discovered layered oxyselenide Na2Fe2Se2O. Our results reveal that the electron correlations in the Fe…
The electronic transport of electrons and holes through stacks of $\alpha$,$\ome ga$-dicyano-$\beta$,$\beta$'-dibutyl- quaterthiophene (DCNDBQT) as part of a nov el organic ferroic field-effect transistor (OFFET) is investigated. The novel…
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…