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- W2511391171 abstract "The replacement of N2 with H2 in sII clathrate hydrates was studied through ab initio calculations and molecular dynamics simulations. From the thermodynamic analysis, we suggest that the replacement is more likely to occur in the large cages than in the small cages. H2 and N2 can coexist in the same large cage or in the different cages, forming binary H2-N2 hydrates. Simulations show that the loading capacity of H2 can reach up to ∼4.4 wt% by the replacement method, indicating that the clathrate hydrates are a promising material for hydrogen storage under moderate conditions." @default.
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- W2511391171 date "2016-09-01" @default.
- W2511391171 modified "2023-10-16" @default.
- W2511391171 title "Theoretical investigation of exchange of N2 and H2 in sII clathrate hydrates" @default.
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- W2511391171 doi "https://doi.org/10.1016/j.cplett.2016.08.046" @default.
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