# Ab initio energetics and kinetics study of H\_2 and CH\_4 in the SI Clathrate Hydrate

Source: [Ab initio energetics and kinetics study of H\_2 and CH\_4 in the SI Clathrate Hydrate](<https://www.sota2.com/research/paper/68fa2acb1e209131ce840a0d>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2025-10-28T13:53:11.066Z

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

Published: 2011-05-29T12:07:21.000Z

## 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.

## Recorded benchmark results

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## Original sources and implementation

[Original paper](<https://arxiv.org/abs/1105.5780>)

[PDF](<https://arxiv.org/pdf/1105.5780.pdf>)