Related papers: Diverse fundamental properties in stage-n graphite…
GICs doped with elements containing d and f orbitals have been studied rarely. We control the distribution and density of intercalated actinide metals (Th, U and Pu), and consider the effect of changing the distance of two adjacent carbon…
We have investigated the electronic structure of graphene supported on Re(0001) before and after the intercalation of one monolayer of Ag by means of angle-resolved photoemission spectroscopy measurements and density functional theory…
Spatially-resolved neutron powder diffraction with gauge volume 2x2x20 mm3 has been applied to probe the lithium concentration in the graphite anode of different Li-ion cells of 18650-type in situ in charged state. Structural studies…
Despite significant potential as energy storage materials for electric vehicles due to their combination of high energy density per unit cost and reduced environmental and ethical concerns, Co-free lithium ion batteries based off layered Mn…
The interaction of metals with carbon materials, specifically with graphene, is of importance for various technological applications. In particular, intercalation of alkali metals is believed to provide a means for tuning the electronic…
Electronic decoupling of graphene from metallic and semiconducting substrates via intercalation of different species is one of the widely used approaches in studies of graphene. In the present work the modification of the electronic and…
The 3D ternary Li$_2$GeO$_3$ compound, which could serve as the electrolyte material in Li+-based batteries, exhibits an unusual lattice symmetry (orthorhombic crystal), band structure, charge density distribution and density of states. The…
Aliovalent doping in an oxide material introduces modifications in the valence state of the host cation and often leads to tailoring the oxygen content in the lattice. Moreover, if the dopant cation is larger than the host cation, the…
This work introduces a new class of two-dimensional crystals with the structure AC$_8$XC$_8$, consisting of two layers of graphene, a chalcogen (X = O, S, Se, Te) intercalation layer, and an alkaline earth (A = Be, Ca, Mg, Sr, Ba) adlayer.…
We have used first-principles methods to investigate how metal atoms dispersed in the interlayer space of graphitic materials affect their hydrogen-binding properties. We have considered ideal stage-one metal-intercalated graphites of…
Alkali metal intercalation is an important strategy for doping van der Waals materials. Lithium, in particular, was shown to achieve exceptional charge carrier densities, reaching levels at which fundamental electrical, optical, and…
By treating the electron-ion interaction as perturbation in the first-principles Hamiltonian, we have calculated the density response functions of a fluid alkali metal to find an interesting charge instability due to anomalous electronic…
Lithium iron phosphate (LiFePO$_4$) is the prototypical two-phase battery material, whose complex patterns of lithium ion intercalation provide a testing ground for theories of electrochemical thermodynamics. Using a depth-averaged (a-b…
Recently the graphene/SiC interface has emerged as a versatile platform for the epitaxy of otherwise unstable, monoelemental, two-dimensional (2D) layers via intercalation. Intrinsically capped into a van der Waals heterostructure with…
Alkali metal atoms (Li, Na, K, Rb, Cs), dimers and (2$\times$2) monolayers on a graphite (0001) surface have been studied using density functional theory, pseudopotentials, and a periodic substrate. The adatoms bind at the hollow site…
Anion doping offers immense potential for tailoring material properties, but achieving precise control over anion incorporation remains a challenge due to complex synthesis processes and limitations in local dopant detection. Here, we…
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…
In lithium ion batteries, Li+ intercalation and processes associated with passivation of electrodes are governed by applied voltages, which are in turn associated with free energy changes of Li+ transfer (Delta G_t) between the solid and…
Enhanced EV market penetration requires durability of the battery with high energy throughput. For long-term cycle stability of silicon-graphite anode capable of high energy density, the reversible redox reactions are crucial. Here, we…
Layered LiMO2 (M = Ni, Co, Mn, and Al mixture) cathode materials used for Li-ion batteries are reputed to be highly reactive through their surface, where the chemistry changes rapidly when exposed to ambient air. However, conventional…