期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 118, 期 6, 页码 3324-3330出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp410632q
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资金
- Ministry of Knowledge Economy through the Recovery/Production of Natural Gas Hydrate using Swapping Technique project [KIGAM - Gas Hydrate RD Organization]
- National Research Foundation Korea
- Korean government [NRF-2010-0029176, 2012MIA2A2026588]
- Ministry of Education and Science and Technology
- Global Frontier R & D Program on Center for Hybrid Interface Materials (HIM) [2013073298]
- Ministry of Science, ICT & Future Planning
As hydrogen molecules enter the clathrate hydrate body, the ubiquitous dodecahedral cavity (S-12) is too small to allow anything but single occupancy thermodynamically. The possibility that H-2 double occupancy can occur in the dodecahedral cavity has been suggested and is still under debate. Here we uncover the unique feature of multiple occupancy of the hydrogen molecule in a dodecahedral cavity as induced by tuning the cage dimensions. The guest promoter population in the hydrate matrix spontaneously controls the degree of molecular hydrogen storage by tuning the cage dimensions. Our analysis combined with computational study reveals that only 1% expansion (similar to 3% in volume) of the cage dimensions is sufficient to provide thermodynamically stable room for double occupancy in the dodecahedral cavity. The findings in this research provide a strategy for doubling the hydrogen population in dodecahedral cavities in structure II hydrates.
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