Related papers: DFTB modelling of lithium intercalated graphite wi…
Lithium-graphite intercalation compounds (Li-GICs) are the most common anode material for modern Li-ion batteries. However, the dielectric response of this material in the electrostatic limit (and its variation with the state of charge…
Graphite is the most widely used and among the most widely-studied anode materials for lithium-ion batteries. With increasing demands on lithium batteries to operate at lower temperatures and higher currents, it is crucial to understand…
Many intercalation compounds possess layered structures or inter-penetrating lattices that enable phase separation into three or more stable phases, or "stages," driven by competing intra-layer and inter-layer forces. While these structures…
Graphite is the most widely used anode material in lithium-ion batteries with over 98% market share. However, despite its first application over 30 years ago, the lithium insertion processes and associated dynamics in graphite remain poorly…
Revealing the dynamic structural evolution and lithium transport properties during the charge/discharge processes is crucial for optimizing graphite anodes in lithium-ion batteries, enabling high stability and fast-charging performance.…
By means of Density Functional Theory calculations we evaluate several lithium carbonate - graphite interface models as a prototype of the Solid Electrolyte Interphase capping layer on graphite anodes in lithium-ion batteries. It is found…
Energy efficient, safe and reliable Li-ion batteries (LIBs) are required for a wide range of applications. Charging capabilities of thick electrodes still holding their stored high-energy is a most desirable characteristic in future…
In the quest for better energy storage solutions, the role of designing effective electrodes is crucial. Previous research has shown that using materials like single-side fluorinated graphene can improve the stability of ion insertion in…
Lithium intercalation into graphite is the foundation for the lithium-ion battery, and the thermodynamics of the lithiation of graphitic electrodes have been heavily investigated. Intercalated lithium in bulk graphite undergoes structural…
The properties of lithium metal are key parameters in the design of lithium ion and lithium metal batteries. They are difficult to probe experimentally due to the high reactivity and low melting point of lithium as well as the microscopic…
The electrolyte intercalation mechanism facilitates the insertion/extraction of charge into the electrode material in rechargeable batteries. Aluminum fluoride (AlF$_{3}$) has been used as an electrolyte in rechargeable aluminum batteries…
We investigate the effects of lithium intercalation in twisted bilayers of graphene, using first-principles electronic structure calculations. To model this system we employ commensurate supercells that correspond to twist angles of…
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 market quest for fast-charging, safe, long-lasting and performant batteries drives the exploration of new energy storage materials, but also promotes fundamental investigations of materials already widely used. Presently, revamped…
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…
In this work, we adopt first-principle calculations based on density functional theory and Kinetic Monte Carlo simulations to investigate the adsorption and diffusion of lithium in bilayer graphene (BLG) as anodes in lithium-ion batteries.…
The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in this area, we present a comparative study of defect…
Mathematical modeling of lithium-ion batteries (LiBs) is a central challenge in advanced battery management. This paper presents a new approach to integrate a physics-based model with machine learning to achieve high-precision modeling for…
Mathematical modeling of lithium-ion batteries (LiBs) is a primary challenge in advanced battery management. This paper proposes two new frameworks to integrate physics-based models with machine learning to achieve high-precision modeling…
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…