Related papers: First principle study of hydrogen behavior in hexa…
It is commonly believed that it is unfavourable for adsorbed H atoms on carbonaceous surfaces to form H$_2$ without the help of incident H atoms. Using ring-polymer instanton theory to describe multidimensional tunnelling effects, combined…
Recently, Liu et al. reported that Ti2CTx MXene have ultra-high hydrogen storage capacity (8.8 wt.%) at room temperature. For the purpose to clearly understand the hydrogen storage (H-storage), the composition of studied samples should be…
While a monomer of the ubiquitous hormone insulin is the biologically active form in the human body, its hexameric assembly acts as an efficient storage unit. However, the role of water molecules in the structure, stability and dynamics of…
We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…
Gas hydrates are potential candidates in future energy sources while simultaneously providing structures with extensive applications in carbon capture and storage, gas transport, and important separation processes. Prior research in the…
The structure and stability of small hydrogen clusters adsorbed on graphene is studied by means of Density Functional Theory (DFT) calculations. Clusters containing up to six H atoms are investigated systematically -- the clusters having…
The incorporation and diffusion of helium (He) with and without intrinsic vacancy defects in cubic ZrO$_{2}$ are investigated through first-principles total-energy calculations, in which the projector-augmented-wave (PAW) method with the…
When hydrogen atoms occupy interstitial sites in metal lattices, they form metal hydrides (MHx), whose structural and electronic properties can differ significantly from the host metals. Owing to the small size of hydrogen atom and its…
Materials in which electrons occupy interstitial sites as anions are called electrides and exhibit unusual dimensionality-dependent electronic behavior. These properties make electrides attractive for catalysis, transparent conductors, and…
Zirconium alloys are widely used in the nuclear industry because of their high strength, good corrosion resistance and low neutron absorption cross-section. However, zirconium has strong affinity for hydrogen which leads to hydrogen…
Energy cascades lie at the heart of the dynamics of turbulent flows. In a recent study of turbulence in fluids with odd-viscosity [de Wit \textit{et al.}, Nature \textbf{627}, 515 (2024)], the two-dimensionalization of the flow at small…
A joint experimental and numerical investigation of turbulent flame front anchoring at externally heated walls is presented. The phenomenon is examined for lean hydrogen/air mixtures in a novel burner design, which comprises a cylindrical…
Columnar crystals contain defects in the form of vacancy/interstitial loops or strings of vacancies and interstitials bounded by column ``heads'' and ``tails''. These defect strings are oriented by the columnar lattice and can change size…
We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the importance of nuclear quantum effects on equilibrium…
We found good reversibility of hydrogen uptake-release in vacancy-centered hexagonal armchair nanographene (VANG) based on density functional theory calculation. VANG has a triply hydrogenated vacancy (V$_{111}$) at the center and acts as a…
A GW calculation based on a truncated Coulomb interaction with an added small q limit was applied to 2D van der Waals heterolayered structures, and the Kane dispersion model was used to determine the accurate band gap edge. All ab initio…
{We study in some details the statistical properties of the turbulent 2-phase interstellar atomic gas.{We present high resolution bidimensional numerical simulations of the interstellar atomic hydrogen which describe it over 3 to 4 orders…
Migration of hydrogen and hydride formation under thermal gradient leads to hydrogen redistribution in certain metals. These metals include zirconium, titanium, hafnium and their alloys with tendency to form hydrides. A computational method…
Density functional calculations of electronic structure, total energy, structural distortions, and magnetism for hydrogenated single-layer, bilayer, and multi-layer graphene are performed. It is found that hydrogen-induced magnetism can…
The interlayer gallery between two adjacent sheets of van der Waals materials is expected to modify properties of atoms and molecules confined at the atomic interfaces. Here, we directly image individual hydrogen atom intercalated between…