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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)…

Using first-principles calculations, we perform a search for high-capacity hydrogen storage media based on individually dispersed calcium atoms on doped or defective carbon nanotubes. We find that up to six H2 molecules can bind to a Ca…

Despite recent significant developments of Si composites, use of silicon with significance in the anodes for Li-ion batteries is still limited. In fact, nominal energy density is to be saturated around ~750 Wh/L regardless of cell-types…

The first-principle prediction of nanocluster stable structure is often hampered by the existence of many isomer configurations with energies close to the ground state. This fact attaches additional importance to many-electron effects going…

Two-dimensional transition metal dichalcogenides (TMDCs) have been extensively investigated due to their tunable properties. In this work, density functional theory (DFT) is employed to investigate the adsorption behavior and sensing…

We used HST/STIS to obtain the spectrum of molecular hydrogen associated with the damped Ly$\alpha$ system at $z_{\rm abs}=1.7765$ toward the quasar Q1331+170 at $z_{\rm em}=2.084$. Strong ${\rm H}_2$ absorption was detected, with a total…

We study the physical properties of a homogeneous sample of 157 optically-thick absorption line systems at redshifts ~1.8-4.4, selected from a high-dispersion spectroscopic survey of Lyman limit systems (LLSs). By means of multiple…

We present the first large, blind and uniformly selected survey for molecular hydrogen (H_2) in damped Lyman alpha systems (DLAs) with moderate-to-high resolution spectra. 86 DLAs were searched for absorption in the many Lyman and Werner…

First principles calculations based on hybrid density functional theory have been used to study the electronic and geometric properties of armchair silicon and germanium nanotubes ranging from A (3, 3) through A (9, 9). The approach used is…

We report Keck/ESI and VLT/UVES observations of three super-damped Lyman-alpha quasar absorbers with H I column densities log N(HI) >= 21.7 at redshifts z=2-2.5. All three absorbers show similar metallicities (-1.3 to -1.5 dex), and dust…

We present an analysis of the molecular hydrogen absorption system at z$_{\rm abs}$ = 2.811 in the spectrum of the blazar Q0528-250. We demonstrate that the molecular cloud does not cover the background source completely. The partial…

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…

Density-functional theory based global geometry optimization is used to scrutinize the possibility of using endohedrally-doped hydrogenated Si clusters as building blocks for constructing highly magnetic materials. In contrast to the known…

The adsorption and dissociation of H$_2$, O$_2$, and H$_2$O on Ni-Fe alloys with variable Fe:Ni ratio are studied by means of Density Functional Theory calculations. The alloy composition deeply influences the thermochemistry of the…

Hydrogen adsorption on delta-Pu (100) and (111) surfaces using the generalized gradient approximation of the density functional theory with Perdew and Wang functionals have been studied at both the spin-polarized level and the…

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…

Hydrogen storage remains a key challenge for the development of a sustainable hydrogen energy system, where materials must satisfy requirements on storage capacity, thermodynamics, kinetics, and reversibility. Complex borohydrides are…

A high-resolution, high signal-to-noise HIRES-Keck spectrum of APM 08279+5255 reveals a feature in the HI Ly alpha profile of the zabs=3.514 absorber at the expected position of the corresponding DI Lyalpha line. The absorber shows a…

Using first-principles density functional theory simulations, we have observed that the scandium decorated C$_{24}$ fullerene can adsorb up to six hydrogen molecules with an average adsorption energy of -0.35 eV per H$_2$ and average…

Amorphous hydrogenated silicon (a-Si:H) is an important material for surface defect passivation of photovoltaic silicon (Si) wafers in order to reduce their recombination losses. The material is however unstable with regards to hydrogen (H)…