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Imperfections in Crystal Structure: Non-Stoichiometric Defects01:29

Imperfections in Crystal Structure: Non-Stoichiometric Defects

Non-stoichiometric defects refer to a type of defect in the crystal structure of a compound where the ratio of its constituent elements deviates from the ideal stoichiometric ratio. There are two main types of non-stoichiometric defects: metal excess defects and metal deficiency defects.Metal excess defects occur when there is a slight surplus of metal ions than what is required by the stoichiometric ratio of the compound. For example, heating a sodium chloride crystal in sodium vapor results...
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Schottky defects arise when some lattice points in a crystal, such as those in NaCl, remain unoccupied, creating lattice vacancies without disturbing the overall electrical neutrality of the crystal. This defect is common in ionic crystals where the positive and negative ions are similar in size, as seen in sodium chloride and cesium chloride. The presence of Schottky defects enables the crystal to conduct electricity to a small extent through an ionic mechanism. Electric fields cause nearby...
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A perfect crystal, in theory, has a uniform structure with the same unit cell and lattice points throughout. However, any deviation from this periodic arrangement is known as an imperfection or defect. These defects can be categorized into three types: point, line, and plane defects.Point defects occur when there is a deviation from the ideal due to missing atoms, displaced atoms, or additional atoms. These imperfections might occur due to imperfect packing during crystallization or because of...
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Growth and Electrostatic/chemical Properties of Metal/LaAlO3/SrTiO3 Heterostructures
11:54

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Published on: February 8, 2018

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

Zbigniew Lodziana1, Andreas Züttel, Piotr Zielinski

  • 1Institute 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.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|June 23, 2011
PubMed
Summary

Titanium (Ti) is unfavorable in lithium borohydride (LiBH4) but may stabilize in sodium alanate (NaAlH4). Native defects in both materials impact their structure and electronic properties, influencing hydrogen storage capabilities.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid-State Chemistry

Background:

  • Lithium borohydride (LiBH4) and sodium alanate (NaAlH4) are promising materials for hydrogen storage.
  • Understanding defect chemistry is crucial for optimizing their performance.
  • The influence of dopants like titanium (Ti) on these materials requires detailed investigation.

Purpose of the Study:

  • To investigate the thermodynamic stability of Ti-related and native defects in LiBH4 and NaAlH4.
  • To elucidate the impact of these defects on the structural and electronic properties of the host materials.
  • To provide insights into the fundamental mechanisms governing hydrogen storage in these complex hydrides.

Main Methods:

  • Density functional theory (DFT) calculations were employed to study defect energetics.
  • Thermodynamic considerations were integrated to assess the stability of various defect configurations.
  • Analysis of structural and electronic band alignment changes due to defect formation.

Main Results:

  • Ti introduction is thermodynamically unfavorable in LiBH4 across all oxidation states.
  • High oxidation states of Ti cations can be thermodynamically stable in NaAlH4 under specific conditions.
  • Charged native defects are more stable than neutral ones in both LiBH4 and NaAlH4.
  • Defect formation alters aluminum coordination in NaAlH4 and BH4 group orientation in LiBH4, without breaking B-H bonds.
  • Distinct electronic band alignments were observed for LiBH4 and NaAlH4.

Conclusions:

  • The study provides critical thermodynamic data for understanding defect behavior in LiBH4 and NaAlH4.
  • Results suggest that Ti doping is unlikely to enhance LiBH4 for hydrogen storage.
  • Ti doping may offer potential benefits for NaAlH4 under specific conditions.
  • Native defects significantly influence the structural and electronic properties, impacting hydrogen storage mechanisms.