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Electronic interactions associated with atomic adsorbates on transition metal dichalcogenides such as MoS2 can induce massive electronic reconstruction that results in the formation of a new type of heavily doped transition metal…
Understanding the evolution of the physicochemical bulk properties during the Li deintercalation (charging) process is critical for optimizing battery cathode materials. In this study, we combine X-ray photoelectron spectroscopy (XPS),…
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…
In recent years there has been a major interest in developing all solid state batteries, for the sake of safety (issues due to toxic and flammable organic liquid electrolytes are well known) as well as of high energy density…
Battery degradation, which is the reduction of performance over time, is one of the main roadblocks to the wide deployment of lithium-ion batteries. Physics-based models, such as those based on the Doyle-Fuller-Newman model, are invaluable…
Batteries are playing an increasingly central role as distributed energy resources in the shift toward power systems dominated by renewable energy sources. However, existing battery models must invariably rely on complementarity constraints…
Nickel-rich layered oxides have been widely used as positive electrode materials for high-energy-density lithium-ion batteries, but their degradation has severely affected cell performance, in particular at a high voltage and temperature.…
This chapter illustrates the use of defect physics as a conceptual and theoretical framework for understanding and designing battery materials. It starts with a methodology for first-principles studies of defects in complex transition-metal…
Two-dimensional (2D) bismuth oxyselenide (Bi2O2Se) with high electron mobility is advantageous in future high-performance and flexible electronic and optoelectronic devices. However, transfer of thin Bi2O2Se flakes is rather challenging,…
Two-dimensional (2D) semiconductors such as molybdenum disulfide (MoS2) have recently attracted extensive research attention due to their promising compatibility with silicon based electronics. However, several key challenges still limit…
In search of the potential cathode materials for sodium-ion batteries and to understand the diffusion kinetics, we report the detailed analysis of electrochemical investigation of honeycomb structured Na$_{2}$Ni$_{2}$TeO$_{6}$ material…
Cathodes are critical components of rechargeable batteries. Conventionally, the search for cathode materials relies on experimental trial-and-error and a traversing of existing computational/experimental databases. While these methods have…
We reformulate and extend porous electrode theory for non-ideal active materials, including those capable of phase transformations. Using principles of non-equilibrium thermodynamics, we relate the cell voltage, ionic fluxes, and Faradaic…
Lithium ion batteries are widely used in many applications. Battery management systems control their optimal use and charging and predict when the battery will cease to deliver the required output on a planned duty or driving cycle. Such…
In this paper, a novel electrochemical model for LiFePO$_4$ battery cells that accounts for the positive particle lithium intercalation and deintercalation dynamics is proposed. Starting from the enhanced single particle model, mass…
Geometrical confinement effect in exfoliated sheets of layered materials leads to significant evolution of energy dispersion with decreasing layer thickness. Molybdenum disulphide (MoS2) was recently found to exhibit indirect to direct gap…
Next-generation lithium-ion batteries with silicon anodes have positive characteristics due to higher energy densities compared to state-of-the-art graphite anodes. However, the large volume expansion of silicon anodes can cause high…
Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…
We couple the Leaky Membrane Model, which describes the diffusion and electromigration of ions in a homogenized porous medium of fixed background charge, with Butler-Volmer reaction kinetics for flat electrodes separated by such a medium in…
The plasma-material interactions present in multiple fusion and propulsion concepts between the flow of plasma through a channel and a material wall drive the emission of secondary electrons. This emission is capable of altering the…