Role of Ti-based catalysts in the dehydrogenation mechanism of magnesium borohydride: A cluster approach

Bogdanović, 1997, Ti-doped alkali metal aluminium hydrides as potential novel reversible hydrogen storage materials, J alloys and Compd, 1–9, 253 Araújo, 2005, Role of titanium in hydrogen desorption in crystalline sodium alanate, Appl Phys Lett, 86, 251913, 10.1063/1.1953882 Araújo, 2005, Vacancy-mediated hydrogen desorption in NaAlH4, Phys Rev B, 72, 165101, 10.1103/PhysRevB.72.165101 Blomqvist, 2007, Dehydrogenation from 3d-transition-metaldoped NaAlH4: Prediction of catalysts, Appl Phys Lett, 90, 141904, 10.1063/1.2719244 Berseth, 2009, Carbon nanomaterials as catalysts for hydrogen uptake and release in NaAlH4, Nano Lett, 9, 1501, 10.1021/nl803498e Voss, 2009, Structural stability and decomposition of Mg(BH4)2 isomorphs–An ab initio free energy study, J Phys: Condens Matter, 21 van Setten, 2008, A density functional study of alpha-Mg(BH4)2,, Chem Mater, 20, 4952, 10.1021/cm800358k Paduani, 2003, Electronic structure of magnesium diboride and related compounds, Phys Stat Sol (b), 240, 574, 10.1002/pssb.200301894 Newhouse, 2010, Reversibility and improved hydrogen release of magnesium borohydride, J Phys Chem C, 114, 5224, 10.1021/jp9116744 Frisch, 2004 Becke, 1993, Density-functional thermochemistry. III. The role of exact exchange, J Chem Phys, 98, 5648, 10.1063/1.464913