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arXiv · 1105.5780

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

Qi Li·Brian Kolb·Guillermo Roman-Perez·Jose M. Soler·Felix Yndurain·Lingzhu Kong·D. C. Langreth·T. Thonhauser
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Abstract

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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Qi Li, Brian Kolb, Guillermo Roman-Perez, Jose M. Soler, Felix Yndurain, Lingzhu Kong, D. C. Langreth, T. Thonhauser. 2011-05-29. Ab initio energetics and kinetics study of H_2 and CH_4 in the SI Clathrate Hydrate. https://doi.org/10.1103/physrevb.84.153103

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