Exploration of the nature of active Ti species in metallic Ti-doped NaAlH(sub 4)

Article Abstract:

The catalytically active Ti-containing species was identified by X-ray diffraction in the hydrides doped with metallic Ti. The results demonstrate that the in situ formed Ti hydrides act as active species to catalyze the reversible dehydrogenation of NaAlH(sub 4) and the mechanism by which Ti hydrides catalyze the reversible de-/hydrogenation reactions of NaAlH(sub 4) was discussed.

Potassium & Sodium Compounds, Sodium & Sodium Compounds, Titanium compounds, Sodium compounds, Chemical properties

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The crystal structure and surface energy of NaAlH4: A comparison of DFT methodologies

Article Abstract:

A comparison of the bulk structure, cleavage energies and local densities of states of solid NaAlH4 calculated using several different density functional theory methodologies is presented. Larger differences become apparent for the calculated surface energies and local densities of states.

Science & research, Research, Electric properties, Density functionals, Density functional theory

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