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- W1994499413 abstract "Abstract We report first principles studies of the stability of titanium in sodium alanate. Our studies confirm that neutral titanium atoms are the most stable on the surface, but when incorporated into the bulk of NaAlH 4 Ti 1−4+ cations are energetically favorable, exothermic under certain conditions. The most stable configuration is for the interstitial Ti 4+ . Neutral sodium and hydrogen vacancies are not stable neither in the bulk nor on the surface. Our studies explain why high oxidation states of Ti are crucial for its catalytic activity and point out that charge transfer effects are important in description of Ti in NaAlH 4 ." @default.
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- W1994499413 date "2009-03-01" @default.
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- W1994499413 title "Ti cations in sodium alanate" @default.
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- W1994499413 doi "https://doi.org/10.1016/j.jallcom.2008.03.140" @default.
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