Prediction of efficient promoter molecules of sH hydrogen hydrate: An ab initio study
Chemical Physics(2019)
摘要
•Cohesive energy calculations can effectively assess the stability of the hydrate.•Molecular reactivity of the promoter can affect the stability of the hydrate.•512 cages exhibit the stronger hydrogen-trapping ability than 435663 cages.•The stability of the binary hydrogen hydrate has a strong temperature dependence.
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关键词
Hydrogen hydrate,Stability,Promoter molecule,Ab initio study
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