Hydrogen-gas migration through clathrate hydrate cages

被引：113

作者：

Alavi, Saman ^{[1
]}

Ripmeester, John A. ^{[1
]}

机构：

[1] Natl Res Council Canada, Steacie Inst Mol Sci, Ottawa, ON K1A 0R6, Canada

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2007年 / 46卷 / 32期

关键词：

ab initio calculations; clathrates; diffusion; hydrates; kinetics;

D O I：

10.1002/anie.200700250

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

(Figure Presented) Escape! Electronic-structure calculations have been used to estimate the energy barriers to the migration of H2 guest molecules from the cages of the structure-II clathrate hydrate (see picture; H green, O red). The escape rates from the cages were calculated using an Arrhenius expression with a tunneling correction. © 2007 Wiley-VCH Verlag GmbH & Co. KGaA.

引用

页码：6102 / 6105

页数：4

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