Large-scale screening of metal hydride mixtures for high-capacity hydrogen storage from first-principles calculations

First-principles calculations have been used to systematically screen > 16 million mixtures of metal hydrides and related compounds to find materials with high capacity and favorable thermodynamics for reversible storage of hydrogen. These calculations are based on a library of crystal structures of > 200 solid compounds comprised of Al, B, C, Ca, K, Li, Mg, N, Na, Sc, Si, Ti, V, and H. Thermodynamic calculations are used that rigorously describe the reactions available within this large library of compounds. Our calculations extend previous efforts to screen mixtures of this kind by orders of magnitude and, more importantly, identify multiple reactions that are predicted to have favorable properties for reversible hydrogen storage.