Related papers: Mg decorated Boron doped Graphene for Hydrogen Sto…
The electronic properties of aluminum-doped graphenes enriched by multi-orbital hybridizations are investigated using first-principles calculations. The feature-rich electronic structures exhibit the quasi-rigid red shifts of the…
Hydrogen is a promising element for applications in new energy sources like fuel cells. One key issue for such applications is storing hydrogen. And, to improve storage capacity, understanding the interaction mechanism between hydrogen and…
The magnetism in 12.5% and 25% Mn delta-doped cubic GaN has been investigated using the density-functional theory calculations. The results show that the single-layer delta-doping and half-delta-doping structures show robust ground state…
Using {\it ab initio} total energy density-functional theory calculations, we investigate the electronic, structural and magnetic properties of Manganese doped Germanium nanowires. The nanowires have been constructed along the [110]…
Efficient hydrogen storage in solid-state materials is essential for next-generation energy systems, yet achieving a high gravimetric capacity with optimal adsorption characteristics remains a critical challenge. Although Li-decorated…
A strategy to overcome sluggish hydrogenation/dehydrogenation of magnesium is demonstrated by creating magnesium-graphene interphase boundaries via high-pressure torsion (HPT). HPT reduces the grain size of pure magnesium from 1 mm to 850…
The electronic transport properties of graphene-based superlattice structures are investigated. A graphene-based modulation-doped superlattice structure geometry is proposed and consist of periodically arranged alternate layers:…
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…
We present a realization of a magneto-optical trap of mercury atoms on the intercombination line. We report on trapping of all stable mercury isotopes. We characterize the effect of laser detuning, laser intensity, and gradient field on the…
The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density functional theory. We calculate the edge formation free energy of five different edge configurations…
We perform density functional calculations on one-dimensional zigzag edge graphene nano-ribbons (ZGNRs) of different widths, with and without edge doping including semi-local exchange-correlations. Our study reveals that, although the…
Using density functional theory simulations, this study introduces Petal-Graphyne (PLG), a novel multi-ring metallic structure composed of 4-, 8-, 10-, and 16-membered rings. Its structural, electronic, and lithium/sodium storage properties…
The effect of external static charging on borophenes - 2D boron crystals - is investigated by using first principles calculations. The influence of the excess negative charge on the stability of the 2D structures is examined using a very…
Graphene-metal compound structure has been reported as a novel and outstanding component used in electrical and optical devices. We report on a first-principles study of graphene-cu compound structure, showing its capacity of converting…
Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results…
We study the electronic structure of diluted F atoms chemisorbed on graphene using density functional theory calculations. We show that the nature of the chemical bonding of a F atom adsorbed on top of a C atom in graphene strongly depends…
Results from first principles density functional theory (DFT) calculations and classical molecular dynamics (CMD) simulations are presented on moire-corrugation of graphene (gr). We find that the moire-corrugated graphene could be…
The adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process…
At low values of external doping graphene displays a wealth of unconventional transport properties. Perhaps most strikingly, it supports a robust 'metallic' regime, with universal conductance of the order of the conductance quantum. We here…
Formic acid is a promising liquid hydrogen carrier, but its catalytic decomposition requires both high activity and selectivity toward dehydrogenation. Here, we investigated the catalytic activity and selectivity of formic acid…