I am currently looking at the interaction between molecular hydrogen and layered materials like graphite and hexagonal-boron nitride, using the density functional theory, in order to understand how uptake capacities may be enhanced compared to the current state-of-the-art.
I am particularly interested at the physisorption (physical adsorption) of the hydrogen on these materials due to van der Waals (dispersion) forces,
and for this reason all my calculations are performed with vdW-DF functionals.
I will compare my results to reference calculations which do not include van der Waals effect to gain insight to better understand how how to enhance the hydrogen uptake capacities of these materials. This is an hot topic since these materials have to be found to be really
promising in order to solve the "hydrogen-storage" problem.
For more information about our group's research into dispersion forces, and their accuracy and how they affect physical systems and processes see our
van der Waals (dispersion) pages.
- Carbon nanomaterial for hydrogen storage.
- Density functional theory (DFT).
- M.Sc Chemistry, Aldo Moro university, Bari, Italy (2010)