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...