相关论文: Enhanced Li capacity in functionalized graphene: A…

Strain effects on the stability, electronic structure, and hydrogen storage capacity of lithium-doped graphane (CHLi) have been investigated by stateof-the art first principle density functional theory (DFT). Molecular dynamics MD)…

Density function theory calculations were carried out to clarify storage states of Lithium (Li) ions in graphene clusters. The adsorption energy, spin polarization, charge distribution, electronic gap, surface curvature and dipole momentum…

We have studied lithiation of graphene oxide (GO) as a function of oxygen coverage using first principles calculations. Our results show that the lithiation potentials and capacities in GO can be tuned by controlling the oxygen coverage, or…

First-principles plane wave calculations predict that Li can be adsorbed on graphene forming a uniform and stable coverage on both sides. A significant part of the electronic charge of the Li-$2s$ orbital is donated to graphene and is…

We have investigated adsorption of Na and Ca on graphene with divacancy (DV) and Stone-Wales (SW) defect. Our results show that adsorption is not possible on pristine graphene. However, their adsorption on defective sheet is energetically…

As mechanical structures enter the nanoscale regime, the influence of van der Waals forces increases. Graphene is attractive for nanomechanical systems because its Young's modulus and strength are both intrinsically high, but the mechanical…

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,…

We aim to understand how the van der Waals force between neutral adatoms and a graphene layer is modified by uniaxial strain and electron correlation effects. A detailed analysis is presented for three atoms (He, H, and Na) and graphene…

We performed density functional theory (DFT) calculations for a bi-layered heterostructure combining a graphene layer with a MoS2 layer with and without intercalated Li atoms. Our calculations demonstrate the importance of the van der Waals…

Modeling layered intercalation compounds from first principles poses a problem, as many of their properties are determined by a subtle balance between van der Waals interactions and chemical or Madelung terms, and a good description of van…

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…

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…

Two-dimensional (2D) materials can have an excellent capability to handle high rates of charge in ion batteries since metal ions need not diffuse in a 3D lattice structure. However graphene, which is the most important 2D material, is known…

Porous nanocarbon materials are seen as potential excellent materials for hydrogen storage due to their high surface area, excellent cycling stability and favorable kinetics. This study employs Density Functional Theory (DFT) simulations to…

Nanomaterials are anticipated to be promising storage media, owing to their high surface-to-mass ratio. The high hydrogen capacity achieved by using graphene has reinforced this opinion and motivated investigations of the possibility to use…

It is shown that it is now possible to include van der Waals interactions via a nonempirical implementation of density functional theory to describe the correlation energy in electronic structure calculations on infinite systems of no…

Li and Na attachment to free tetracyanoethylene (TCNE) molecules and TCNE adsorbed on doped graphene is studied using density functional theory. While TCNE is adsorbed only weakly on ideal graphene, we identified a configuration in which…

The DFT/vdW-WF2s1 method, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking metal-screening effects into account, is applied to the…

The adsorption of fluorine, chlorine, bromine, and iodine diatomic molecules on graphene has been investigated using density functional theory with taking into account nonlocal correlation effects by means of vdW-DF approach. It is shown…

In the present study we investigate the irradiation-defects hybridized graphene scaffold as one potential building material for the anode of Li-ion batteries. Designating the Wigner V22 defect as a representative, we illustrate the…