FUEL 99 |
| Ti-doped NaAlH4 has been widely studied as a prototype to understand and explore light-metal complex hydrides as potential hydrogen storage materials for on-board vehicle applications. Over the past several years, tremendous efforts have been made toward improving hydrogen storage capacity and adsorption/desorption kinetics. In this talk, I will present results of our density-functional-theory calculations of the structure and interactions of hydrogen with metal atoms in a series of light metal complexes. Low-index surfaces were built from the corresponding relaxed bulk structures. The energy costs to create hydrogen vacancies on these low-index surfaces were determined and used as a measure of desorption energy of hydrogen from these surfaces. In addition, we explored the role of Ti in facilitating hydrogen desorption in Ti-doped NaAlH4. A complex structure, with Ti occupying interstitial site and interacting directly with three neighboring (AlH4)- groups in a slab simulating NaAlH4(001), will be discussed in the context of recent experimental results. |
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Progress in Computational and Experimental Studies of Materials for Hydrogen Storage
1:30 PM-5:10 PM, Monday, 11 September 2006 Palace -- Mendocino Room, Oral
Division of Fuel Chemistry |