Computational studies of the structure and the dehydrogenation of ammonia borane (AB), considered to be one of the best materials for H2 storage, were carried out. Hydrogen release was observed when the AB solution came in contact with the Zirconia catalytic support. Computational studies were performed to interpret the experimental results of the above mentioned reaction to gain a better understanding of the reaction thermodynamics and mechanisms, which would help in design of new catalysts. Quantum Mechanics and Molecular Dynamics simulations were performed using CASTEP programming package to analyze structure, stability, and dehydrogenation of AB. This is an abstract of a paper presented at the AIChE 2010 Spring National Meeting (San Antonio, TX 3/21-25/2010).