Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 122, Issue 20, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1900091
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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. (c) 2005 American Institute of Physics.
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