| A theoretical study of the hydrogen-storage potential of (H(2))(4)CH(4) in metal organic framework materials and carbon nanotubes. | |
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MedLine Citation:
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PMID: 23032298 Owner: NLM Status: In-Data-Review |
Abstract/OtherAbstract:
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The hydrogen-methane compound (H(2))(4)CH(4)-or for short H4M-is one of the most promising hydrogen-storage materials. This van der Waals compound is extremely rich in molecular hydrogen: 33.3 mass%, not including the hydrogen bound in CH(4); including it, we reach even 50.2 mass%. Unfortunately, H4M is not stable under ambient pressure and temperature, requiring either low temperature or high pressure. In this paper, we investigate the properties and structure of the molecular and crystalline forms of H4M, using ab initio methods based on van der Waals DFT (vdW-DF). We further investigate the possibility of creating the pressures required to stabilize H4M through external agents such as metal organic framework (MOF) materials and carbon nanotubes, with very encouraging results. In particular, we find that certain MOFs can create considerable pressure for H4M in their cavities, but not enough to stabilize it at room temperature, and moderate cooling is still necessary. On the other hand, we find that all the investigated carbon nanotubes can create the high pressures required for H4M to be stable at room temperature, with direct implications for new and exciting hydrogen-storage applications. |
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Authors:
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Q Li; T Thonhauser |
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Publication Detail:
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Type: Journal Article Date: 2012-10-03 |
Journal Detail:
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Title: Journal of physics. Condensed matter : an Institute of Physics journal Volume: 24 ISSN: 1361-648X ISO Abbreviation: J Phys Condens Matter Publication Date: 2012 Oct |
Date Detail:
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Created Date: 2012-10-04 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 101165248 Medline TA: J Phys Condens Matter Country: England |
Other Details:
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Languages: eng Pagination: 424204 Citation Subset: IM |
Affiliation:
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Department of Physics, Wake Forest University, NC 27109, USA. |
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