Related papers: Rational Design Principles for Na- and Li-ion Carb…
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…
Silicon is a promising anode material for next-generation lithium-ion batteries due to its exceptionally high specific capacity (3600 mAh g$^{-1}$), significantly exceeding that of conventional graphite. However, its practical application…
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…
We present a comparative ab initio computational study of sodium and lithium storage in amorphous (glassy) carbon (a-C) vs. graphite. Amorphous structures are obtained by fitting stochastically generated structures to a reference radial…
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.…
Extensive efforts have been devoted to C-Si compound materials for improving the limited specific capacity of graphite anode and avoiding the huge volume change of Si anode in Li-ion battery, but not much progress has been made during the…
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…
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…
A lamellar lepidocrocite-type titanate structure with ~25% $\text{Ti}^{4+}$vacancies was recently synthesized, and it showed potential for use as an electrode in rechargeable lithium-ion batteries. In addition to lithium, we explore this…
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…
In this study, we conducted experiments on CaC6 for elucidating the Na-catalyzed formation mechanism and achieving rapid mass synthesis of graphite intercalation compounds (GICs). Rapidly synthesized CaC6 was characterized by analysis of…
Despite advancements in silicon-based anodes for high-capacity lithium-ion batteries, their widespread commercial adoption is still hindered by significant volume expansion during cycling, especially at high active mass loadings crucial for…
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…
Graphite is a ubiquitous electrode material with particular promise for use in e.g., energy storage and desalination devices, but very little is known about the properties of the graphite-electrolyte double layer at technologically relevant…
As a storage material for Li-ion batteries, graphene/molybdenum disulfide (Gr/MoS2) composites have been intensively studied in experiments. But the relevant theoretical works from first-principles are lacking. In the current work,…
In this study, we employ first-principles density functional theory (DFT) calculations to investigate the electrochemical properties of Nb2C and Nb2CO2 MXenes as potential anode materials for sodium-ion (SIBs) and lithium-ion batteries…
We investigate the structural and electronic properties of Li-intercalated monolayer graphene on SiC(0001) using combined angle-resolved photoemission spectroscopy and first-principles density functional theory. Li intercalates at room…
Li-ion rechargeable batteries have enabled the wireless revolution transforming global communication. Future challenges, however, demands distributed energy supply at a level that is not feasible with the current energy-storage technology.…
Sodium-ion batteries exhibit significant promise as a viable alternative to current lithium-ion technologies owing to their sustainability, low cost per energy density, reliability, and safety. Despite recent advancements in cathode…