Computational Study of Organometallic Structures for Hydrogen Storage, Effects of Ligands

Abstract:

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Density functional theory calculations of hydrogen storage capacity for different organometallic structures have been carried out. Complexes involving Sc, Ti and V bound to C4H4, C5H5, C5F5 and B3N3H6 molecules have been considered, and all present a hydrogen storage capability limited by the 18-electron rule. In order to stabilize the complexes, which the 18-electron rule is not completed, additional ligands are considered, namely -H, -CH3, -NH2, -OH and -F. These ligands affect the H2-metal bond; particularly the back donation effect from the metal atom to the * antibonding state of H2 and then its H2 storage capacity.

Info:

Periodical:

Edited by:

Umapada Pal

Pages:

113-119

DOI:

10.4028/www.scientific.net/JNanoR.5.113

Citation:

A. I. Martinez "Computational Study of Organometallic Structures for Hydrogen Storage, Effects of Ligands", Journal of Nano Research, Vol. 5, pp. 113-119, 2009

Online since:

February 2009

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$35.00

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