Ab initio energetics and kinetics study of H_2 and CH_4 in the SI Clathrate Hydrate

Details Ab initio energetics and kinetics study of H_2 and CH_4 in the SI Clathrate Hydrate Ab initio energetics and kinetics study of H_2 and CH_4 in the SI Clathrate Hydrate

2011-05-29

arxiv.org/abs/1105.5780v2

Phys. Rev. B 84, 153103 (2011)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevB.84.153103

We present ab initio results at the density functional theory level for the energetics and kinetics of H_2 and CH_4 in the SI clathrate hydrate. Our results complement a recent article by some of the authors [G. Roman-Perez et al., Phys. Rev. Lett. 105, 145901 (2010)] in that we show additional results of the energy landscape of H_2 and CH_4 in the various cages of the host material, as well as further results for energy barriers for all possible diffusion paths of H_2 and CH_4 through the water framework. We also report structural data of the low-pressure phase SI and the higher-pressure phases SII and SH.

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