Parametrization of a reactive force field for aluminum hydride

A reactive force field, REAXFF, for aluminum hydride has been developed based on density functional theory (DFT) derived data. REAXFF AlH3 is used to study the dynamics governing hydrogen desorption in AlH3. During the abstraction process of surface molecular hydrogen charge transfer is found to be well described by REAXFF AlH3. Results on heat of desorption versus cluster size show that there is a strong dependence of the heat of desorption on the particle size, which implies that nanostructuring enhances desorption process. In the gas phase, it was observed that small alane clusters agglomerated into a bigger cluster. After agglomeration molecular hydrogen was desorbed from the structure. This thermodynamically driven spontaneous agglomeration followed by desorption of molecular hydrogen provides a mechanism on how mobile alane clusters can facilitate the mass transport of aluminum atoms during the thermal decomposition of NaAlH4. © 2009 American Institute of Physics.