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

Qi Li, Brian Kolb, Guillermo Román-Pérez, José M. Soler, Felix Yndurain, Lingzhu Kong, D. C. Langreth, and T. Thonhauser

Phys. Rev. B 84, 153103 – Published 17 October 2011

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. Román-Pérez 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.

Received 30 May 2011

DOI:https://doi.org/10.1103/PhysRevB.84.153103

Authors & Affiliations

Qi Li¹, Brian Kolb¹, Guillermo Román-Pérez², José M. Soler², Felix Yndurain², Lingzhu Kong³, D. C. Langreth³, and T. Thonhauser^1,*

¹Department of Physics, Wake Forest University, Winston-Salem, North Carolina 27109, USA
²Departamento de Física de la Materia Condensada, Universidad Autónoma de Madrid, Cantoblanco, E-28049 Madrid, Spain
³Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA

^*thonhauser@wfu.edu

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Vol. 84, Iss. 15 — 15 October 2011

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