相关论文: Hydrogenation Properties of the TiBx Structures
The binary alloy of titanium-tungsten (TiW) is an established diffusion barrier in high-power semiconductor devices, owing to its ability to suppress the diffusion of copper from the metallisation scheme into the surrounding silicon…
We report in situ characterized TiO2 thin-films deposited on optical fiber, having thicknesses in the 20-100nm range, and having enhanced conductivity values of 700S/cm upon interacting with hydrogen. This conductivity was achieved in pure…
A transferable tight-binding potential has been constructed for heteroatomic systems containing carbon and hydrogen. The electronic degree of freedom is treated explicitly in this potential using a small set of transferable parameters which…
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…
We have studied the microscopic dynamics of hydrogen adsorbed to bundles of single walled carbon nanotubes using inelastic neutron scattering. Evidence is obtained for much higher storage capacities in chemically treated compared to as…
Hydrogen as a fuel can be stored safely with high volumetric density in metals. It can, however, also be detrimental to metals causing embrittlement. Understanding fundamental behavior of hydrogen at atomic scale is key to improve the…
The energy levels of hydrogen and helium atoms in strong magnetic fields are calculated in this study. The current work contains estimates of the binding energies of the first few low-lying states of these systems that are improvements upon…
We use a tight-binding total energy method, with parameters determined from a fit to first-principles calculations, to examine the newly discovered gamma phase of titanium. Our parameters were adjusted to accurately describe the alpha…
In order to improve the hydrogen storage properties of calcium hydride (CaH2), we have tuned its thermodynamical properties through fluorination. Using ab-initio total energy calculations based on density functional theory, the structural…
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…
A multitude of observed boron-based materials have outstanding superconducting, mechanical, and refractory properties. Yet, the structure, the composition, and the very existence of some reported metal boride (M-B) compounds have been a…
A systematic study of the structural, electronic, and optical properties of cage-like boron clusters, with the number of constituent atoms ranging from 20 to 122, has been carried out within the framework of density-functional theory (DFT),…
Structural behavior and equation of state of atomic and molecular crystal phases of dense hydrogen at pressures up to 3.5 TPa are systematically investigated with density functional theory. The results indicate that the Vinet EOS model that…
Structural, vibrational and thermal properties of densified sodium silicate (NS2) are investigated with classical molecular dynamics simulations of the glass and the liquid state. A systematic investigation of the glass structure with…
Transition metal oxides are considered promising thermoelectric materials for harvesting high-temperature waste heat due to their stability, abundance and low toxicity. Despite their typically strong ionic character, they can exhibit…
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…
Tungsten trioxide adopts a variety of structures which can be intercalated with charged species to alter the electronic properties, thus forming `tungsten bronzes'. Similar optical effects are observed upon removing oxygen from WO_3,…
Magnesium alanate Mg(AlH4)2 has recently raised interest as a potential material for hydrogen storage. We apply ab initio calculations to characterize structural, electronic and energetic properties of Mg(AlH4)2. Density functional theory…
We show that the formation of the wetting layer and the experimentally observed continuous shift of the H2O-OH balance towards molecular water at increasing coverage on a TiO2(110) surface can be rationalized on a molecular level. The…
First-principles calculations based on density functional theory and the pseudopotential method have been used to investigate the energetics of H$_2$O adsorption on the (110) surface of TiO$_2$ and SnO$_2$. Full relaxation of all atomic…