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 nano-structured materials based on carbon, magnesium and other light elements. 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.
Our computational activities focus on elaboration of catalysis for hydrogen absorption and desorption as well as structural and thermodynamic aspects of nanoconfinement in hybrid nanostructured materials.
Major achievements
Adv. Funct. Materials paper
This combined experimental and computational paper demonstrated the important principle that nano-confinement of a hydrogen storage material (in this case ammonia borane within a porous carbon material) intrinsically changes the thermodynamics in a manner that is favourable for the release of hydrogen, highlighting a promising future avenue for design of these hydrogen storage materials.
