Single walled carbon nanotubes functionalized with hydrides as potential hydrogen storage media: A survey of intermolecular interactions

In this paper, we have analyzed the intermolecular interactions between H2 and single walled carbon nanotube (SWCNT)–hydride complexes and project their capability as a practicable hydrogen storage medium (HSM). In this respect, we have investigated the type of interactions namely van der Waals, ele...

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Bibliographic Details
Published in:Physica Status Solidi (b) 2011-09, Vol.248 (9), p.2147-2158
Main Authors: Surya, V. J., Iyakutti, K., Venkataramanan, N. S., Mizuseki, H., Kawazoe, Y.
Format: Article
Language:English
Subjects:
Affinity
carbon nanotubes
charge transfer
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Design engineering
Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures
Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals
Electrostatics
Exact sciences and technology
Hydrides
Hydrogen storage
Hydrogen storage materials
hydrogen storage media
intermolecular interactions
Mathematical analysis
Physics
Single wall carbon nanotubes
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Summary:In this paper, we have analyzed the intermolecular interactions between H2 and single walled carbon nanotube (SWCNT)–hydride complexes and project their capability as a practicable hydrogen storage medium (HSM). In this respect, we have investigated the type of interactions namely van der Waals, electrostatic, and orbital interactions to understand the molecular hydrogen binding affinity of various systems. We found that the charge transfer effects coupled with induced electrostatic interactions are responsible for synergetic action of SWCNT and hydrides on adsorption of H2 molecules at ambient conditions. Also we have calculated the thermodynamically usable capacity of hydrogen in all the systems. This study enables one to identify and design potential hydrogen storage materials.
ISSN:0370-1972
1521-3951
1521-3951
DOI:10.1002/pssb.201046532