Datta, Ayan ; Pati, Swapan K. (2007) Computational design of high hydrogen adsorption efficiency in molecular "Sulflower" The Journal of Physical Chemistry C, 111 (12). pp. 4487-4490. ISSN 1932-7455
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp070609n
Related URL: http://dx.doi.org/10.1021/jp070609n
Abstract
Calculations of the structure of molecular sulflower (C16S8) shows that this molecule, because of its planar structure, can adsorb up to 10 hydrogen molecules. The favorable mode of interaction is along the centers of mass of the alternate thiophene ring and the H2 molecule, oriented vertically above and below at a distance of 3.2 Å. The nature of interactions between the molecule and the hydrogen molecules is physical adsorption, and the moderate binding energy for this material suggests that potential hydrogen-storage devices can be constructed using this molecule.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 60800 |
| Deposited On: | 12 Sep 2011 07:17 |
| Last Modified: | 12 Sep 2011 07:17 |
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