First Principles Computational Studies of Hydrogen Storage in Pure Mg and in Novel Mg Nanocomposites

14 September 2005 (Wed), 10:30 pm - 11:30 pm

6F seminar room, Sengen site

Professor Sean C. Smith

Centre for Computational Molecular Science, The University of Queensland

First Principles Computational Studies of Hydrogen Storage in Pure Mg and in Novel Mg Nanocomposites

We have recently been intensively involved in first principles computational modelling of hydrogen dissociative chemisorption, diffusion and desorption with pure Mg and Mg-based nanocomposite materials, with a focus on the development of effective hydrogen storage media. A key challenge to be addressed is the integration of catalytic effects for each of these components of the hydrogen storage process within a single, easily manufacturable material. Our calculations utilise density functional theory with the generalised gradient approximation, coupled with the nudged elastic band method for determination of reaction paths and barriers. The computational results assist in the interpretation of experimental hydrogen storage studies for nanocomposites produced by ball-milling.

Dr. Hidehiro Onodera (小野寺秀博)