Experimental and theoretical research in field of materials for hydrogen storage is general program of my team. More specific development of materials with enhanced hydrogen storage properties is the goal.  Taking into account the experimental part of our work we are dealing with two pathways:
 
a ) Surface modification by means of ions (Xe+, Ar+, B+ ,C +etc.) irradiation at different energies.  The goal of this research is not only academic. Our interests is to reveal and explain in details mechanism of desorption and absorption since its is crucial for future application in automotive industry. Our results show that near-surface area of MgH2 plays the crucial role in hydrogen kinetics and that various concentrations of defects, predominantly vacancies, substantially influence H diffusion and desorption kinetics in MgH2. Our results also indicate that formation of a substoichiometric MgHx (x<2) phase is very probable and enables significantly better hydrogen kinetics than the original rutile MgH2 structure.

b) Bulk and surface modification of materials for hydrogen storage by mechanical destabilization caused by high energy ball. Investigation and explanation of influence 3d transition metals of on desorption temperature and kinetic is the objective of our research to. We have shown that by tuning the ball milling energy and catalyst concentration, the microstructure and morphology of MgH2 based nanocomposites can be changed in a way that directly affects the kinetic features of the hydride decomposition and so the desorption process.

    * Theoretical Insight into Nanostructured Materials for hydrogen storage

In order to obtain deeper insight into bonding mechanisms of transition metal in MgH2 we perform ab initio electronic structure calculation using Full Potential Linearized Augmented Plane Wave method, as implemented in WIEN2K code  Those calculations confirmed the presumption that a thermodynamically-favorable material doesn’t mean a kinetically-favorable material for hydrogen storage. We are also dealing with non stoichiometric hydrides.

Detailed investigation of local structures and clusters in the essentially different types of solid state systems we are doing, also using HyperChem and Gaussian packages,  provide reliable criteria for the definition and description of local structure and cluster in the solid state, based on fundamental physical parameters, (spatial distribution of atoms, electronic structure, and cohesive energy), and to determine general rules governing their formation and influence on the macroscopic material properties. Deposited energy, range (including channelling), stopping power, ion track dimensions, number of dislocated atoms and dynamical changes of target thickness and constitution, during heavy-ions interaction, are calculated by SRIM, Crystal Trim and Trydin packages.