Self-diffusion of molecular hydrogen in clathrasils compared: dodecasil 3C versus sodalite.

The self-diffusion coefficient of molecular hydrogen through the all-silica microporous dodecasil 3C structure is calculated by means of molecular-dynamics (MD) calculations, allowing for full framework flexibility, in order to assess the material's feasibility as a hydrogen storage medium. The hydrogen uptake rate into dodecasil 3C is compared to that previously calculated for sodalite and it is found that the latter performs significantly better. The reason for this variation in performance is found to lie in intrinsic topological differences between each framework type. This is explicitly demonstrated by means of a simplified version of transition state theory helping to succinctly rationalize the MD data.