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

Arturo I. Martinez

doi:10.4028/www.scientific.net/JNanoR.5.113

Paper Titles

Synthesis and Characterization of Polyaniline -Crooked Gold Nanocomposite with Reduced Conductivity
p.79

Fourier Electron Density Maps for Nanostructured TiO₂ and TiO₂-CeO₂ Sol-Gel Solid
p.87

Effect of Chromium Doping on Visible Light Absorption of Nanosized Titania Sol-Gel
p.95

Effect of Annealing in Atomic Hydrogen or Nitrogen Atmospheres on SiO_x Nanoclusters Obtained by HFCVD
p.105

Computational Study of Organometallic Structures for Hydrogen Storage, Effects of Ligands
p.113

Cooperative Pair Driven Quenching of Yb³⁺ Emission in Nanocrystalline ZrO₂:Yb³⁺
p.121

Mobility of DR1 Molecules Embedded in Nanostructured PMMA Films
p.135

Concurrent In Situ Formation of Ag / Ag₂S Nanoparticles in Polymer Matrix by Facile Polymer-Inorganic Solid State Reaction
p.143

Electronic and Vibrational Properties of Porous Silicon
p.153

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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.