Computational studies on surface structures, adsorption and catalytic properties of transition metal oxides 遷移金属酸化物の表面構造と吸着,触媒特性に関する計算化学的研究

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Author

    • 尹, 喜林 イン, キリン

Bibliographic Information

Title

Computational studies on surface structures, adsorption and catalytic properties of transition metal oxides

Other Title

遷移金属酸化物の表面構造と吸着,触媒特性に関する計算化学的研究

Author

尹, 喜林

Author(Another name)

イン, キリン

University

東北大学

Types of degree

博士(工学)

Grant ID

甲第6948号

Degree year

1999-03-25

Note and Description

博士論文

Table of Contents

  1. Contents / p1 (0004.jp2)
  2. 1.Introduction / p1 (0007.jp2)
  3. 1.1 Heterogeneous Catalysis of Transition Metal Oxides / p1 (0007.jp2)
  4. 1.2 Computational Methodology / p3 (0009.jp2)
  5. 1.3 Scope of This Thesis / p12 (0018.jp2)
  6. References / p14 (0020.jp2)
  7. 2.Molecular Dynamic Properties of TiO₂ surfaces / p17 (0023.jp2)
  8. 2.1 Abstract / p17 (0023.jp2)
  9. 2.2 Introduction / p17 (0023.jp2)
  10. 2.3 Computational Details / p18 (0024.jp2)
  11. 2.4 Results and Discussion / p19 (0025.jp2)
  12. 2.5 Conclusions / p27 (0033.jp2)
  13. References / p28 (0034.jp2)
  14. 3.Molecular Dynamics Simulation of V₂O₅ Surfaces / p29 (0035.jp2)
  15. 3.1 Abstract / p29 (0035.jp2)
  16. 3.2 Introduction / p29 (0035.jp2)
  17. 3.3 Methodology / p30 (0036.jp2)
  18. 3.4 Results and Discussion / p31 (0037.jp2)
  19. 3.5 Conclusions / p37 (0043.jp2)
  20. References / p39 (0045.jp2)
  21. 4.Geometrical and Electronic Structures of V₂O₅ Bulk and(010)Surface / p41 (0047.jp2)
  22. 4.1 Abstract / p41 (0047.jp2)
  23. 4.2 Introduction / p41 (0047.jp2)
  24. 4.3 Methodology and Theoretical Background / p42 (0048.jp2)
  25. 4.4 Results and Discussion / p43 (0049.jp2)
  26. 4.5 Conclusions / p51 (0057.jp2)
  27. References / p52 (0058.jp2)
  28. 5.Reactivity of Lattice Oxygens Present in V₂O₅(010) / p54 (0060.jp2)
  29. 5.1 Abstract / p54 (0060.jp2)
  30. 5.2 Introduction / p55 (0061.jp2)
  31. 5.3 Methodology / p58 (0064.jp2)
  32. 5.4 Results and Discussion / p61 (0067.jp2)
  33. 5.5 Conclusions / p73 (0079.jp2)
  34. References and Notes / p74 (0080.jp2)
  35. 6.H₂O Adsorption on V₂O₅(010) / p78 (0084.jp2)
  36. 6.1 Abstract / p78 (0084.jp2)
  37. 6.2 Introduction / p78 (0084.jp2)
  38. 6.3 Methodology / p81 (0087.jp2)
  39. 6.4 Results and Discussion / p84 (0090.jp2)
  40. 6.5 Conclusions / p98 (0104.jp2)
  41. References / p100 (0106.jp2)
  42. 7.NH₃ Adsorption on the Brönsted and Lewis Acid Sites of V₂O₅(010) / p102 (0108.jp2)
  43. 7.1 Abstract / p102 (0108.jp2)
  44. 7.2 Introduction / p102 (0108.jp2)
  45. 7.3 Methodology / p104 (0110.jp2)
  46. 7.4 Results and Discussion / p106 (0112.jp2)
  47. 7.5 Conclusions / p116 (0122.jp2)
  48. References / p118 (0124.jp2)
  49. 8.Mechanism of the Selective Catalytic Reduction of NO with NH₃ over V₂O₅ / p121 (0127.jp2)
  50. 8.1 Abstract / p121 (0127.jp2)
  51. 8.2 Introduction / p121 (0127.jp2)
  52. 8.3 Methodology / p123 (0129.jp2)
  53. 8.4 Results and Discussion / p124 (0130.jp2)
  54. 8.5 Conclusions / p130 (0136.jp2)
  55. References / p132 (0138.jp2)
  56. 9.Summary / p135 (0141.jp2)
  57. Acknowledgment / p137 (0143.jp2)
  58. List of Publications / p138 (0144.jp2)
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Codes

  • NII Article ID (NAID)
    500000170967
  • NII Author ID (NRID)
    • 8000000171241
  • DOI(NDL)
  • NDLBibID
    • 000000335281
  • Source
    • NDL ONLINE
    • NDL Digital Collections

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