THEORETICAL STUDY OF THE REACTION OF LiBH4 WITH MgH2 IN PRESENCE OF CARBON SUBSTRATE

In this work we design some atomic scale simulation methods as investigative tools in the study of the formation of compounds for the reversible storage of hydrogen in bulk materials. It was verified that the reaction between the LiBH4 and MgH2 is energetically favored for temperatures above 280 K and that this system can be used in the hydrogen storage and the fuel cell application. To identify the reaction mechanism at the interface of LiBH4, MgH2 and carbon layers we performed some Molecular Dynamics simulations and QM/MM calculations. The results show that the layers of ions formed at the interface with the graphite may assure the right arrangement of the atoms to start the formation of the crystals. Moreover, the presence of the hexagonal layers of graphite may play a role as a pattern template for the layers of boron atoms in the MgB2 lattice.