Storage and transport of hydrogen constitutes a key enabling technology for the advent of a hydrogen-based energy transition. Main research trends on hydrogen storage materials, including metal hydrides, porous adsorbents and hydrogen clathrates, are reviewed with a focus on recent developments and an appraisal of the challenges ahead. .
The importance of framework flexibility in facilitating the passage of molecules through confining framework
materials is probed via both periodic energy minimizations using dedicated force fields and embedded quantum
mechanical/semiempirical cluster calculations. Specifically, molecular hydrogen transport through an all-silica zeolitic structure is investigated. Particular attention is given to the comparison of the two modeling
methodologies used and the effect of their corresponding approximations. Regardless of methodological
differences, the quantitative and qualitative agreement between the different techniques is surprisingly good,
tending to confirm the quality and suitability of each respective method. The choice of rigid framework
reference structure is shown in both modeling methodologies to strongly affect the predicted influence of the
lattice flexibility on the size of the molecular transport barrier, helping to resolve the differing results of
previous studies. In all of our calculations, we find the energetics of molecular transport through a confining
porous environment to be strongly dependent on the flexibility of the framework.
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