相关论文: Lithium Diffusion in Graphitic Carbon
Finding electrode materials with high capacity is a key challenge for developing Lithium-ion batteries (LIBs). Graphene was once expected to be a promising candidate, but it turns out to be too inert to interact with Li. Here, by using the…
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.…
Numerical simulations are a powerful tool for the development and improvement of Li-ion batteries. Modeling the mass transport of the involved electrolytic solutions requires precise determination of the corresponding electrolyte…
Graphite fluoride (CFx) cathodes coupled with lithium anodes yield one of the highest theoretical energy densities (>860 Wh/g) among primary batteries. In practice, the observed discharge voltage (~2.5 V) is significantly lower than…
A flexible, light weight and high conductivity current collector is the key element that enables fabrication of high performance flexible lithium ion battery. Here we report a thin, light weight and flexible lithium ion battery that uses…
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…
Graphite is a layered material showing a strong anisotropy. Among the unconventional properties reported by experiments, the electronic transport along the c-axis, which has direct implications in order to build graphitic devices, remains a…
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…
Most materials in available macroscopic quantities are polycrystalline. Graphene, a recently discovered two-dimensional form of carbon with strong potential for replacing silicon in future electronics, is no exception. There is growing…
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…
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…
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 structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is notoriously difficult to simulate accurately, even with…
Many of the proposed future applications of graphene require the controlled introduction of defects into its perfect lattice. Energetic ions provide one way of achieving this challenging goal. Single heavy ions with kinetic energies in the…
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…
The effect of the curvature of bilayer graphene on the interlayer diffusion of Li atoms is investigated using molecular dynamics simulations. A spectacular enhancement of the diffusion constant parallel to the folding axis is found. The…
Long, stable and free-standing linear atomic carbon wires have been carved out from graphene recently [Meyer et al: Nature (London) 2008, 454, 319; Jin et al: Phys: Rev: Lett: 2009, 102, 205501]. They can be considered as the extremely…
Inspired by a recent experimental and theoretical study [Yang et al., 2017], wherein protrusions in graphene have been proposed as an effective strategy to enhance the performance of sodium ion batteries, a comprehensive study of the…
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…
Graphyne, a single atomic layer structure of the carbon six-member rings connected by one acetilenic linkage, is a promising anode of rechargeable batteries. In this paper, a first-principle study has been carried out on graphyne as a new…