Efficient Gas Selection and Storage Using Nanosise Cage Structures: A Theoretical Investigation on Hydrate Clathrate and Mackay Crystal
نویسنده
چکیده
In this talk, I will discuss results from our group in the area of computational modeling using density functional theory for reversible hydrogen storage materials. The reversible hydrogen storage is an important area in the context of renewable energy and the reversibility places important challenge. We have studied doped magnesium hydrides as well as decorated metal organic frameworks (MOF). The strategy of doping/ decoration in each of these two cases and the salient results for hydrogen storage will be presented. Specifically, fractional substitution of silicon and aluminium in magnesium hydride and light metal decoration of MOFs will be presented.
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