Ab initio energetics and kinetics study of H-2 and CH4 in the SI clathrate hydrate

作者：Li Qi^*; Kolb Brian; Roman Perez Guillermo; Soler Jose M; Yndurain Felix; Kong Lingzhu; Langreth D C; Thonhauser T

来源：Physical Review B, 2011, 84(15): 153103.

DOI：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 CH4 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 CH4 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 CH4 through the water framework. We also report structural data of the low-pressure phase SI and the higher-pressure phases SII and SH.

• 出版日期2011-10-17