Abstract
Pathways leading to TiAl3 or intermediate phase formations that result and take part in dehydrogenation by Ti-doped NaAlH4 are not completely understood. Hence, six possible thermodynamic reaction pathways in Ti-doped sodium alanates for the formation of Ti−Al alloys and release of hydrogen are studied in this work at the generalized gradient approximation level within the density functional theory formalism. From all the possible reaction pathways, the one suggesting the formation of the aluminum hydride, TiAl, and metallic Ti phases as intermediates with hydrogen evolution after each intermediate step is found to be the most favorable thermodynamic path for hydrogen desorption in Ti-doped sodium alanates. Results from this work suggest a three-step reaction pathway to the formation of TiAl3 and aluminum in its +3 oxidation state present in aluminum hydride species responsible for the formation of Ti−Al alloys.
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