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First-principles study of hydrogen vacancies in sodium alanate with Ti substitution
Hao Wang1, Akinori Tezuka, Hiroshi Ogawa
1Research Institute for Computational Sciences (RICS), National Institute of Advanced Industrial Science and Technology (AIST), AIST Tsukuba Central 2, Umezono 1-1-1, Tsukuba, Ibaraki 305-8568, Japan. kou.ou@imr.tohoku.ac.jp
Abstract:
In order to clarify the effect of hydrogen vacancies on the stability and structure of sodium alanate, NaAlH(4), with and without Ti substitution for Al, first-principles electronic structure calculations were carried out. The relative thermodynamic stability of the Ti dopant and the H vacancy in a supercell was obtained. For the Ti-doped Na(16)Al(16)H(64) supercell calculations, it was preferable to perform the initial substitution with a cluster of TiAlH(n). We showed that substitution of a Ti atom for an Al atom in Na(16)Al(15)TiH(63) with H vacancies increases the stability of the structure. A density of states analysis revealed weakening of the bond strength corresponding to increase in the bond length.
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