The success of a hydrogen economy depends upon finding materials that can reversibly store hydrogen with high gravimetric and volumetric density. This talk will discuss the mechanisms of hydrogen interaction with substrates and demonstrate how novel materials can be created by using superhalogen moieties as building blocks. In particular, I will discuss how boranes and their derivatives interacting with simple metals can store large amounts of hydrogen reversibly in quasi molecular form.  I will also discuss how external electric fields can be used to produce the same effect as metal cations and hence aid in hydrogen storage. These results, based upon density functional theory and quantum molecular dynamics, provide a fundamental understanding of the interaction of molecular hydrogen with hosts consisting of light elements. It is hoped that the understanding gained here can be useful in designing better materials for hydrogen storage.  Results will be compared with available experimental data.

Superhalogens and their role in storing hydrogen

244th National Meeting (2012)

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