Hydrogen storage in ti doped naalh4
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Hydrogen Storage in Ti-doped NaAlH4. William Gempel. National Hydrogen Initiative. President Bush has proposed $1.2 billion over the next five years to support a new Hydrogen Fuel Initiative. Elements of a Hydrogen Energy Infrastructure. Production Delivery Storage

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Hydrogen storage in ti doped naalh4 l.jpg

Hydrogen Storagein Ti-doped NaAlH4

William Gempel


National hydrogen initiative l.jpg
National Hydrogen Initiative

President Bush has proposed

$1.2 billion over the next five years

to support a new Hydrogen Fuel Initiative.


Elements of a hydrogen energy infrastructure l.jpg
Elements of a Hydrogen Energy Infrastructure

  • Production

  • Delivery

  • Storage

  • Conversion

  • Applications


Hydrogen storage methods l.jpg
Hydrogen Storage Methods

  • High Pressure Tanks

  • Liquid Hydrogen

  • Carbon Nanotube Surface Absorbtion

  • MgH2

  • NaAlH4



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Reversible Hydrogen Exchange in Metal Hydrides

  • H2 absorbed under pressure

  • H atoms bond to metal

  • H2 released at elevated temperature


Sodium alanate l.jpg
Sodium Alanate

  • 3NaAlH4 -> Na3AlH6 + 2Al +3H2

  • Na3AlH6 -> 3NaH + Al + 3/2H2

  • 5.6 % Hydrogen by Weight

  • $50 per kg

  • Slow Kinetics

  • Reversible only at ~600 K


Ti doped sodium alanate l.jpg
Ti-Doped Sodium Alanate

  • Reversible at ~450 K

  • Kinetics 2-4 times faster

  • Still unsatisfactory, but

  • Working model for possibility of catalytic improvement


Sodium alanate structure l.jpg
Sodium Alanate Structure

  • Body Centered Tetragonal

  • Space Group IA/4

  • Lattice ~5x11 Ang.


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First Principle Calculations forSodium Alanate

  • Geometry

  • Electronic Structure

  • Energy of Formation


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First Principles Calculationsfor Ti-Doping

  • Structurally Stable

  • Ti Prefers to Substitute for Na

  • Ti Softens Al-H bonds

  • It is energetically favorable for Ti to drag extra H into the system


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First Principle Studies of Analogous Systems

  • MxH

  • Electronic Structure

  • Energy of Formation

  • Cohesive Energy

  • Metal-Hydrogen Bond Strength


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Local Projects

  • Comparing CASTEP to VASP

  • Reproducing Calculations in Literature

  • Sodium Alanate Structure (In Progress)

  • Energy of Formation

  • Titanium Valence (Population Analysis)?


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Conclusion

  • Ti – Doped Sodium Alanate Experiments show that Catalytic methods can be used to improve operation of Metal Hydrides

  • First Principle Calculations may lead to understanding of mechanism that will allow improved Catalytic Methods


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