Though complex metal hydrides are potential sources of solid state hydrogen storage, practical usage in transportation and power applications is limited by the slow hydrogen adsorption/desorption kinetics and high temperatures for desorption. Experimental observations on transition metal ion-doped sodium alanates reported significant improvement on the hydrogen kinetics at moderate temperatures. It is believed that dopant ions may either replace the native lattice sites in metal hydrides or act as a catalyst However, the actual dopant behavior is still a topic of discussion and the resulting mechanisms leading to changes in the thermodynamic behavior of doped-metal hydrides are still unknown. This work is focused on studying sodium aluminum hydride (NaAlH4) and the role of titanium ion dopants in the hydrogen storage capabilities of sodium alanates. Density Functional Theory (DFT) and Ab Initio Molecular Dynamics simulations are implemented to study the variations induced by introducing dopants on the adsorption and desorption kinetics of hydrogen. Calculations are run by construction and geometry optimization of unit cell and supercells of NaAlH4. Dopant ions replacing native lattice sites and on the surface are modeled and the dynamics of the resulting system investigated at various temperatures. Simulations with titanium ions added on the surface of the alanate rather than the replacement of native lattice sites with titanium ions agree well with experimental reports.