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Titanium and native defects in LiBH(4) and NaAlH(4).
Journal article

Titanium and native defects in LiBH(4) and NaAlH(4).

  • Lodziana Z Institute of Nuclear Physics, Polish Academy of Sciences, ulica Radzikowskiego 152, PL-31342 Kraków, Poland. Department of Environment, Energy and Mobility, EMPA, CH-8600 Dübendorf, Switzerland.
  • Züttel A
  • Zielinski P
  • 2011-06-23
Published in:
  • Journal of physics. Condensed matter : an Institute of Physics journal. - 2008
General Materials Science
Condensed Matter Physics
English We report combined density functional studies and thermodynamic considerations on Ti-related and native defects in lithium borohydride and sodium alanate. Ti atoms introduced into the bulk of LiBH(4) are thermodynamically unfavorable for all their oxidation states, while high oxidation states of Ti(n+) cations may become thermodynamically stable in the bulk of NaAlH(4) at certain thermodynamic conditions. Neutral hydrogen vacancies and interstitials or cation vacancies are less stable than their charged counterparts in both compounds. In sodium alanate, the formation of native defects leads to changes of the coordination number of aluminum, while in lithium borohydride BH(4) groups change their mutual orientation but B-H bonds remain intact. The electronic band alignment in LiBH(4) and NaAlH(4) is different.
Language
  • English
Open access status
closed
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Persistent URL
https://sonar.ch/global/documents/278853
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