hydrogen storage in ti doped naalh4 l.
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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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Presentation Transcript
national hydrogen initiative
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
Elements of a Hydrogen Energy Infrastructure
  • Production
  • Delivery
  • Storage
  • Conversion
  • Applications
hydrogen storage methods
Hydrogen Storage Methods
  • High Pressure Tanks
  • Liquid Hydrogen
  • Carbon Nanotube Surface Absorbtion
  • MgH2
  • NaAlH4
reversible hydrogen exchange in metal hydrides
Reversible Hydrogen Exchange in Metal Hydrides
  • H2 absorbed under pressure
  • H atoms bond to metal
  • H2 released at elevated temperature
sodium alanate
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
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
Sodium Alanate Structure
  • Body Centered Tetragonal
  • Space Group IA/4
  • Lattice ~5x11 Ang.
first principle calculations for sodium alanate
First Principle Calculations forSodium Alanate
  • Geometry
  • Electronic Structure
  • Energy of Formation
first principles calculations for ti doping
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
first principle studies of analogous systems
First Principle Studies of Analogous Systems
  • MxH
  • Electronic Structure
  • Energy of Formation
  • Cohesive Energy
  • Metal-Hydrogen Bond Strength
local projects
Local Projects
  • Comparing CASTEP to VASP
  • Reproducing Calculations in Literature
  • Sodium Alanate Structure (In Progress)
  • Energy of Formation
  • Titanium Valence (Population Analysis)?
conclusion
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