Predictive model for the intra-diffusion coefficients of H₂ and O₂ in vapour H₂O based on data from molecular dynamics simulations

Available data from experiments and molecular simulations for the intra-diffusivities of H (Formula presented.) and O (Formula presented.) in H (Formula presented.) O, and for the self-diffusivity of pure H (Formula presented.) O (at pressure and temperature conditions in which the solvent is in the vapour phase) are compared against...

On the surface roughness development of hydrogenated amorphous silicon deposited at low growth rates

The surface roughness evolution of hydrogenated amorphous silicon (a-Si:H) films has been studied using in situ spectroscopic ellipsometry for a temperature range of 150–400?°C. The effect of external rf substrate biasing on the coalescence phase is discussed and a removal/densification of a hydrogen-rich layer is suggested to explain the...

Hydrogen vacancies facilitate hydrogen transport kinetics in sodium hydride nanocrystallites

We report ab initio calculations based on density-functional theory, of the vacancy-mediated hydrogen migration energy in bulk NaH and near the NaH(001) surface. The estimated rate of the vacancy mediated hydrogen transport, obtained within a hopping diffusion model, is consistent with the reaction rates of H-D exchange in nano-NaH at the...

Opportunities and limitations of hydrogen storage in zeolitic clathrates

The feasibility of using zeolites, and more specifically the clathrasil subgroup, for hydrogen storage has been investigated by comparing their H2 loading rate and storage capacity to the technically required values. The uptake rate and capacity are determined by means of computational modelling for a large number of clathrasil structures. It...