Simulation of hydrogen storage in novel carbon and/or light metal-based nanostructured and nanocomposite materials
In this project we explore computationally the hydrogen storage potential of novel nanomaterials based on carbon and/or magnesium. Efficient storage technology is a crucial issue in the move to an efficient and clean energy supply through a hydrogen economy. The successful development of such technology will have enormous commercial implications.
The project has developed strongly in the past year and now plays a crucial role not only for purely computational investigations but also in supporting and augmenting the impact of experimentally based publications. Our project is characterised by very close interaction between the experimental and computational members of the team, and stands out internationally because of this close and fruitful collaboration between theory and experiment.
A major focus of the Mg-based work in the past year has been to uncover the catalytic mechanism of additives that have been found experimentally to have a favourable impact on the storage properties of the nanocomposite materials. This work plays a very significant role within the field, as it allows one to characterise individual molecular steps in a complex kinetic process that are often not accessible via current experimental techniques. In this way the computational program provides understanding that can guide further experimental work, powerfully augmenting the active experimental program within the Centre.
more...
