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Journal of Chemical Physics / Volume 130 / Issue 11 / ARTICLES / Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry

J. Chem. Phys. 130, 114301 (2009); http://dx.doi.org/10.1063/1.3082130 (9 pages)

Hydrogen multicenter bonds and reversible hydrogen storage

P. Tarakeshwar, T. J. Dhilip Kumar, and N. Balakrishnan

Department of Chemistry, University of Nevada Las Vegas, 4505 Maryland Parkway, Las Vegas, Nevada 89154, USA

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(Received 13 October 2008; accepted 26 January 2009; published online 16 March 2009)

A new strategy for reversible hydrogen storage based on the properties of hydrogen multicenter bonds is proposed. This is demonstrated by carrying out ab initio calculations of hydrogen saturation of titanium and bimetallic titanium-aluminum nanoclusters. Hydrogen saturation leads to the formation of exceptionally and energetically stable hydrogen multicenter bonds. The stabilization results from sharing of the hydrogen atom electron density with the frontier orbitals of the metal cluster. The strength of the hydrogen multicenter bonds can be modulated either by varying the degree of hydrogen loading or by suitable alloying. Mode-specific infrared excitation of the vibrational modes associated with the multicenter hydrogen bonds can release the adsorbed hydrogen, thereby enabling efficient reversible hydrogen storage. The possible formation of hydrogen multicenter bonds involving titanium atoms and its implication to hydrogen adsorption/desorption kinetics in hydrogen cycled Ti-doped NaAlH4 is also discussed.

© 2009 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. COMPUTATIONAL DETAILS
  3. RESULTS AND DISCUSSION
    1. Titanium clusters
    2. Effect of alloying
    3. Laplacian of charge densities and density of states
    4. Vibrational frequencies
    5. Hydrogen cycled Ti-doped NaAlH4
  4. CONCLUSIONS

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KEYWORDS and PACS

Keywords

ab initio calculations, adsorption, aluminium alloys, desorption, electron density, hydrogen bonds, hydrogen storage, metal clusters, nanostructured materials, sodium compounds, titanium, titanium alloys, vibrational modes

PACS

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3082130

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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