Use of theoretical techniques to investigate the interaction of hydrogen with light metal nanostructures and assemblies to identify materials suitable for high capacity solid state hydrogen storage.
Funded by ARC Discovery Grant DP0663321 and the National Hydrogen Materials Alliance, CSIRO Energy Transformed Flagship.
- Professor Irene Yarovsky - Chief Investigatior
- Dr David J. Henry - Research Fellow (until 2010)
- Dr Akin Budi - Postdoctoral Fellow (until 2009)
- Mr Adrian Varano - PhD Student
Nanochemistry Research Institute, Curtin University of Technology
- Role of Hydrogen in Dimerizaton of Aluminium Clusters – A Theoretical Study, A. Varano, D.J. Henry and I. Yarovsky, J. Phys.Chem. C, 115 (2011) 7734-7743
- Structure, Bonding and Reactivity in Aluminium Nanoclusters: Insights from Regional DFT, D. Henry, P. Szareka, K. Hirai, K. Ichikawa, A. Tachibana and I. Yarovsky, J Phys Chem C115 (2011) 1714-1723
- A DFT Study of H Adsorption on Magnesium-Doped Aluminium Clusters, A. Varano, D. J. Henry and I. Yarovsky, J. Phys.Chem. A, 114 (2010) 3602-3608
- First Principles Investigation of H Addition and Abstraction Reactions on Doped Aluminium Clusters, D.J. Henry, A.Varano, I. Yarovsky, J. Phys. Chem. A, 113 (2009) 5832-5837
- Dissociative adsorption of Hydrogen molecule on Aluminium clusters: effect of charge and doping, D. J. Henry and I. Yarovsky, J. Phys. Chem. A, 113 (2009) 2565-2571
- Comparison of EAM potentials for small Al cluster simulations, A. Budi, D. Henry, J. D. Gale and I. Yarovsky, J. Phys.: Condens. Matter 21 (2009) 144206.
- Performance of numerical Basis Set DFT for Aluminium clusters, D. Henry, A. Varano, and I. Yarovsky, J. Phys. Chem. A, 112 (2008) 9835-9844
- Density Functional Theory Study of Hydrogen Adsorption on Al12 cages, A. Goldberg, I. Yarovsky, Phys. Rev. B, 75 (2007) 195403-195413
- DFT study of hydrogen adsorption on Al13 cluster, I. Yarovsky, A. Goldberg, Molecular Simulation, 2005, 31, 475-482.
- Regional DFT - Electronic Stress Tensor Study of Aluminium Nanostructures for Hydrogen Storage, PaweÅ‚ Szareka, Kosuke Hiraia, Kazuhide Ichikawaa, David Henry, Irene Yarovsky and Akitomo Tachibana, AIP Conf. Proc. 1102, 2009, 299-305.