Computational Study of Organometallic Structures for Hydrogen Storage, Effects of Ligands
|Periodical||Journal of Nano Research (Volume 5)|
|Main Theme||Journal of Nano Research Vol. 5|
|Citation||Arturo I. Martinez, 2009, Journal of Nano Research, 5, 113|
|Online since||February, 2009|
|Authors||Arturo I. Martinez|
|Keywords||Chemisorption, Energy Storage System (ESS), Physisorption|
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.