The third most abundant element on earth and packing the highest heating value per unit mass of chemical fuels, hydrogen has the potential to meet the growing energy need of the world. The success of a hydrogen economy depends critically on our ability to synthesize materials that are cost effective, can store hydrogen with large gravimetric and volumetric density, and operate under ambient thermodynamic conditions. Unfortunately, among the numerous elements and compounds known to store hydrogen, none meets the above requirements. This proposal deals with state of the art theoretical calculations aimed at guiding experiments in the search and discovery of new hydrogen storage materials capable of meeting the industry requirements. The materials proposed for investigation are metal-coated Boron-Nitride nanostructures (cages and tubes) and boron substituted C60 fullerenes. The proposed theoretical work is coordinated with experimental efforts so that the predictions can be tested in the laboratory.
