THEORETICAL MODELING OF NANOMATERIALS FOR HYDROGEN STORAGE APPLICATIONS

Hydrogen as an energy carrier and other visions of the “hydrogen society” are especially attractive from an environmental point of view, the storage of large quantities required for most applications is a challenging. Over the fast few decades, a major ch allenge which still remains is to identify optimal candidates for such applications. From the light weight and high hydrogen content point of view alkali and alkaline-earth based compounds receive special attention. But they are kinetically too stable an d hence they are not suitable for practical applications. Recent development in this field is that one can reduce the decomposition temperature and improve kinetics by substitution of nanoparticle Ti in these compounds. The reason for the improved kinetic s is still unclear and if we identify its reason, then one can tune the decomposition temperature for our convenient. The selection of proper nanoparticle/ substitution is a challenging task for experimentalist and hence, conducting theoretical simulation s will helpful to identify potential substitutions which will reduce the man power and operating cost. However, conducting such theoretical simulations demand advanced simulation packages and skilled person. For the last two decades we are interactin g very closely with experimentalist at Institute for energy technology, making use of the neutron diffraction facilities at the JEEP-II reactor, and have made joint achievements in synthesis and solving structures of novel hydrides. From the theoretical s imulation we have already predicted several complex hydrides structures and later been confirmed from our experimental studies. It implies that theory can reliably be used for this type of compounds. We have good experience in this field for the past four years and published more than 20 research articles in highly reputed international journals like PRL, APL, PRB etc. Hence we have vvery confidence to handle complex systems using this type of theoretical study.