Theoretical investigation of exchange of N2 and H2 in sII clathrate hydrates

Jinxiang Liu,Jian Hou,Jiafang Xu,Haiying Liu,Shujuan Li,Gang Chen,Jun Zhang

Chemical Physics Letters（2016）

引用 9|浏览12

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摘要

•The replacement is more favorable to occur in large cages.•H2 and N2 can coexist and form a binary hydrate.•The loading capacity can reach up to ∼4.4wt% H2 by the replacement method.

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关键词

Replacement,Clathrate hydrate,Ab initio calculations,Molecular dynamics simulations

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