Hydrogen release reactions in the {\{}H,Li,B,Na,Al{\}} system

A thermodynamic investigation of the {\{}H,Li,B,Na,Al{\}} system for new solid state hydrogen storage reactions is performed using first-principles DFT calculations and the the grand-canonical linear programming approach (Akbarzadeh, et al. Adv. Mater. 2007, 19, 3233). We report the static, zero-point, and T $>$ 0 K vibrational energies of all known compounds in this system. Enthalpies, entropies, and hydrogen release temperatures are calculated for all thermodynamically reversible dehydrogenation reactions occurring from 0-1000K. Several novel mixtures of reactants with high gravimetric hydrogen storage densities are found using the calculated {\{}H,Li,B,Na,Al{\}} phase diagrams.