Paper Title:
Computational Study of Organometallic Structures for Hydrogen Storage, Effects of Ligands
  Abstract

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
Guest Editor: 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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