Related papers: Hydrogen (H2) Storage in Clathrate Hydrates
We report the first detailed decay studies of trapped metastable (2S) hydrogen. By two-photon excitation of ultracold H samples, we have produced clouds of at least 5x10^7 magnetically trapped 2S atoms at densities greater than 4x10^10…
Understanding the nature of solvated electrons is important in studying a range of chemical and biological phenomena. This study investigates the structural and dynamical behavior of an excess electron in water, examining different…
Superhalogens are species whose electron affinity (EA) or vertical detachment energy (VDE) exceed to those of halogen. These species typically consist of a central electropositive atom with electronegative ligands. The EA or VDE of species…
This article presents the reversible hydrogen storage capacities of Li-decorated Si6C14 and Si8C12 using Density Functional Theory (DFT). The chemical stabilities of the designed Si6C14Li6 and Si8C12Li4 nanocages are investigated using…
Plutonium dihydride and trihydride show strikingly similar crystal structures when viewed as close-packed Pu planes with ABC and AB stacking, respectively. The similarity serves as a framework for density functional theory (DFT)…
First-principles density-functional theory has been used to investigate equilibrium geometries, total energies, and diffusion barriers for H as an interstitial impurity absorbed in $\alpha$-Fe. Internal strains/stresses upon hydrogen…
Hydrogen isotope (HI) retention poses a key issue for tungsten (W)-based plasma-facing materials (PFMs) in fusion devices, where microstructures such as dislocations (DLs) and grain boundaries (GBs) play a dominant role. Existing…
Identifying the atomic structure and properties of solid hydrogen under high pressures is a long-standing problem of high-pressure physics with far-reaching significance in planetary and materials science. Determining the…
Density functional theory calculations have been performed on Indium nanoclusters (Inn, n= 3 to 10) to explore the relative stability among their different isomers and interaction with H2. Geometry optimizations starting from initial…
Hydrogen uptake in complex multicomponent alloys, including high-entropy alloys (HEAs), governs both hydrogen storage capacity and resistance to hydrogen-induced degradation. We combine high-pressure experiments, density-functional theory…
Synchrotron powder diffraction data were measured on various gas hydrates prepared at different fugacities and recovered to low temperatures. The data extend to sin {\theta}/{\lambda} values of at least 1.01 {\AA}-1, in some cases up to…
We have studied the solubility of molecular hydrogen in bulk liquid $^4$He at zero temperature using the diffusion Monte Carlo method and realistic interatomic potentials between the different species of the mixture. Around the $^4$He…
The recent progress in the field of hydrogen storage in carbon and boron nitride nanostructures has been summarized. Carbon and boron nitride nanostructures are considered advantageous in this prospect due to their lightweight and high…
This study uses the density functional theory (DFT) approach with GGA-PBE to assess the effect of substituting alkali metals in Rb$_{2}$CaH and Cs-doped Rb$_{2}$CaH$_{4}$ on their hydrogen storage potential. To address the challenges…
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…
The physical mechanism of CO2 trapping in porous media by capillary trapping (pore scale) incorporates a number of related processes, i.e. residual trapping, trapping due to hysteresis of the relative permeability, and trapping due to…
Accurate prediction of the electronic and hydrogen storage properties of linear carbon chains (Cn) and Li-terminated linear carbon chains (Li2Cn), with n carbon atoms (n = 5 - 10), has been very challenging for traditional electronic…
Exceptionally high energy density by mass, natural abundance, widespread applications, and environmental friendliness make hydrogen (H2) a front-runner among clean energy options. However, the transition toward clean and renewable energy…
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…
High-temperature high-pressure superconducting hydrides are typically characterized by cage-like hydrogenic lattices filled with electropositive metal atoms. Here, density functional theory based evolutionary crystal structure searches find…