Chemical tuning of the thermal decomposition temperature of inorganic hydrides: Computational aspects

We show that chosen computationally-derived molecular features along several atomic descriptors of the metallic center, as well as the value of the standard redox potential of the metal center, E-0, allow for the semiquantitative estimate of the ease of metal-hydrogen bond rupture for binary and multinary hydrides. Utility of E0 is illustrated for Group 2 hydrides, and further extended to complex systems such as amido- (NH2-), imido- (NH2-) and methyl anion (CH3-) model complexes of metal cations bound to tetrahydridoborate anion (BH4-). Such considerations may be utilized for the tuning of the thermal decomposition temperature, T-dec, of the chemical hydrogen store, and for the design of the low-temperature hydrogen fuel source, via deliberate choice of chemical elements constituting the hydrogen storage material. (c) 2005 Elsevier B.V. All rights reserved.