Related papers: The Effect of Mechanical Strain on Lithium Staging…
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…
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…
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.…
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…
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…
The ongoing efforts to optimize Li-ion batteries led to the interest in intercalation of nanoscale layered compounds, including bilayer graphene. Its lithium intercalation has been demonstrated recently but the mechanisms underpinning the…
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…
Structural distortions in nano-materials can induce dramatic changes in their electronic properties. This situation is well manifested in graphene, a two-dimensional honeycomb structure of carbon atoms with only one atomic layer thickness.…
During the intercalation of lithium in layered host materials such as graphite, lithium atoms can move within the plane between two neighboring graphene sheets, but cannot cross the sheets. Repulsive interactions between atoms in different…
Few-layer graphene deposited on semiconductor nanorods separated by undoped spacers has been studied in perspective for the fabrication of stable nanoresonators. We show that an applied bias between the graphene layer and the nanorod…
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…
We present a new way to enhance the electron-phonon coupling constant and the critical superconducting temperature of graphene, significantly beyond all reported values. Using density functional theory, we explore the application effects of…
Graphite, the standard commercial anode for Li-ion batteries, is thermodynamically incompatible with Na-ion batteries, leading researchers to search for alternative C-based structures (e.g., hard carbon, expanded graphite). In a simplified…
Lithium ion batteries have been a central part of consumer electronics for decades. More recently, they have also become critical components in the quickly arising technological fields of electric mobility and intermittent renewable energy…
It is of critical importance to understand the mechanical properties change of electrode materials during lithium intercalation in the mechanical design of Li-ion batteries, for the purpose of the high reliability and safety in their…
Using equilibrium and non-equilibrium molecular dynamic (MD) simulations, we found that engineering the strain on the graphene planes forming a channel can drastically change the interfacial friction of water transport through it. There is…
Properties of many layered materials, including copper- and iron-based superconductors, topological insulators, graphite and epitaxial graphene can be manipulated by inclusion of different atomic and molecular species between the layers via…
Intercalation reactions modify the charge density in van der Waals (vdW) materials through coupled electronic-ionic charge accumulation, and are susceptible to modulation by interlayer hybridization in vdW heterostructures. Here, we…
A key cause of chemo-mechanical degradation in battery electrodes is that they undergo abrupt phase transformation during the charging/discharging cycle. This phase transformation is accompanied by lattice misfit strains that nucleate…
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.…