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Hydrogen Absorbing Materials

Hydrogen Absorbing Materials. YOSHIDA Lab. M1 Ryusuke Tominaga. The purpose of research.

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Hydrogen Absorbing Materials

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  1. Hydrogen Absorbing Materials YOSHIDA Lab. M1 Ryusuke Tominaga

  2. The purpose of research • The purpose of my research is through creating high-quality Hydrogen Absorbing Materials , to encourage the prevalence of fuel-cell electric vehicle , and thereby to contribute to the energy and environment concern .

  3. fuel-cell electric vehicle 「ＰＵＹＯ」 （->) environment concern The efficiency of fuel-cell electric vehicle is 2 times more efficient than that of normal vehicle (->energy concern) No emissions of carbon dioxide 出典：http://www.nikkei.co.jp/news/main/im20071009AS1D0904609102007.html

  4. The structure of Fuel cell

  5. What is the Hydrogen Absorbing Materials ? The Hydrogen Absorbing Materials are the materials that can absorb and emit hydrogen. The discover ：the Philips Eindhoven institution （Netherlands)

  6. The condition that must be satisfied to be a practical Hydrogen Absorbing system • Can the system contain enough fuel for about 480km drive ranges at one time refilling ? • Can it release hydrogen at rates fast enough to provide the power and acceleration that drier expect on a freeway ? • Can it fill the fuel fast enough at reasonable price ?

  7. Specific material ZnO (zincblende) Formation energyEf=[E(ZnO:Hx)-{E(ZnO)+0.5*x*E(H2)}]/x BC: Bond-centered AB: Antibonding T: Tetrahedral H: Hexagonal Doping H into T0

  8. Condition for calculation • Machikaneyama2002 • http://sham.phys.sci.osaka-u.ac.jp/~kkr/ • Korringa-Kohn-Rostoker (KKR) Green’s function method • Coherent potential approximation (CPA) • Local density approximation (LDA) • No lattice relaxationedelt=0.001 Ry, • ZnO • zincblende structure • Experimental lattice constants are used.

  9. ZnO

  10. 同時ドーピング法 ドープするドナーとアクセプター濃度にアンバランつけながら、同時にドープする方法。 a）溶解度増大効果 b) キャリア活性率増大効果 c）易動度増大効果

  11. Specific material ZnO (zincblende) Formation energyEf=[(E((Zn,X)O:Hx)-{E((Zn,X)O)+0.5*x*E(H2)}]/x Doping trantion metal into Zn-site Doping H into T0 BC: Bond-centered AB: Antibonding T: Tetrahedral H: Hexagonal

  12. Condition for calculation • Machikaneyama2002 • http://sham.phys.sci.osaka-u.ac.jp/~kkr/ • Korringa-Kohn-Rostoker (KKR) Green’s function method • Coherent potential approximation (CPA) • Local density approximation (LDA) • No lattice relaxationedelt=0.001 Ry, • ZnO • zincblende structure • Experimental lattice constants are used.

  13. Ｗｈａｔ　ｉｓ　ｔｈｅ　ｃａｕｓｅ　？ • LDA error ? • Can ZnO be Hydrogen Absorbing Materials ?

  14. LDA+SIC • ‘Pseudopotential-like self-interaction correction scheme’ by Filippetti and Spaldin. • We implement the scheme with KKR-CPA code (MACHIKANEYAMA2002). Orbital independent potential • Filippetti and Spaldin, PRB 67, 125109 (2003). • Akai, PRL 81, 3002 (1998).

  15. ZnVO LDA SIC Main peak at EB = 1.8 eV Ishida et al.,Pysica B 351, 204(2004).

  16. Condition for calculation • Machikaneyama2002 • http://sham.phys.sci.osaka-u.ac.jp/~kkr/ • Korringa-Kohn-Rostoker (KKR) Green’s function method • Coherent potential approximation (CPA) • （Self-interaction corrected LDA (SIC-LDA)） • No lattice relaxationedelt=0.001 Ry, • ZnO • zincblende structure • Experimental lattice constants are used.

  17. Other material • MgH2

  18. Sumarry • The co-doping method is efficient to ZnO. But the effect is limited . • Using SIC-LDA (Self-interaction corrected LDA) • Other material ex) MgH2

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