Document Detail


A theoretical study of the hydrogen-storage potential of (H(2))(4)CH(4) in metal organic framework materials and carbon nanotubes.
MedLine Citation:
PMID:  23032298     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
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.
Authors:
Q Li; T Thonhauser
Related Documents :
23168688 - Structure and stability of borohydride on au(111) and au(3)m(111) (m = cr, mn, fe, co, ...
23151258 - Probing the nature of chemical bonding in uranyl(vi) complexes with quantum chemical me...
24675688 - A sulfur mimic of 1,1-bis(diphenylphosphino)methane: a new ligand opens up.
24800648 - Ugi-based approaches to quinoxaline libraries.
11520228 - New jatrophane diterpenoid esters from euphorbia turczaninowii.
15524468 - Efficient synthesis of tris(4-imidazolyl)methanol derivatives.
Publication Detail:
Type:  Journal Article     Date:  2012-10-03
Journal Detail:
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:
Created Date:  2012-10-04     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101165248     Medline TA:  J Phys Condens Matter     Country:  England    
Other Details:
Languages:  eng     Pagination:  424204     Citation Subset:  IM    
Affiliation:
Department of Physics, Wake Forest University, NC 27109, USA.
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
MeSH Terms
Descriptor/Qualifier:

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine


Previous Document:  Estimating the contributions of rare and common genetic variations and clinical measures to a model ...
Next Document:  Electrofusion of B16-F1 and CHO cells: the comparison of the pulse first and contact first protocols...