Hierarchical storage of hydrogen in clathrates of ammonia borane

M. S J Gutowski, Alexander Abramov

Research output: Chapter in Book/Report/Conference proceedingConference contribution


We have developed a concept of hierarchical hydrogen storage. It is illustrated by clathrates built from ammonia borane and loaded with molecular hydrogen. These new hypothetical materials would have two levels of hydrogen storage: (i) physisorbed H2 and (ii) hydrogen chemically bound in ammonia borane. The advantages of these materials would be: (i) the fast kinetics of release and uptake of physisorbed hydrogen and (ii) very high gravimetric and volumetric hydrogen density. We developed a construction principle for clathrates of ammonia borane, performed electronic structure calculations for isolated cages and for periodic structures built from these cages. Finally, we performed MD simulations for these clathrates loaded with hydrogen to determine their stability as a function of temperature and pressure. The nature of dihydrogen bonds between ammonia borane molecules and of guest-host interactions was analyzed within the framework of symmetry adapted perturbation theory of intermolecular forces.

Original languageEnglish
Title of host publicationAmerican Chemical Society - 237th National Meeting and Exposition, ACS 2009, Abstracts of Scientific Papers
Publication statusPublished - 2009
Event237th National Meeting and Exposition of the American Chemical Society - Salt Lake City, UT, United States
Duration: 22 Mar 200926 Mar 2009


Conference237th National Meeting and Exposition of the American Chemical Society
Abbreviated titleACS 2009
Country/TerritoryUnited States
CitySalt Lake City, UT


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