Hydrate crystal structures are water scaffolds comprised of 'host' hollow cages that can accommodate 'guest' molecules such as Cl2, Br2, SO2, H2S, H2 and CH4 via weak van der Waals interactions. These clathrate hydrate inclusion compounds � the combination of the host lattice and the guest molecules � have potential relevance in renewable energy (i.e. as molecular hydrogen storage devices). We will discuss the magnitude and nature of the molecular guest/host interactions for these prototype systems for a variety of molecular guests. We will further present first principles electronic structure simulations for the accommodation of hydrogen inside periodic structure I (sI) hydrate lattices aimed at probing processes related to the diffusion of molecules between cages.

Accommodation of molecular species inside hydrate lattices

244th National Meeting (2012)

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