研究生: |
傅弼豊 |
---|---|
論文名稱: |
使用理論計算探討Tricarbonyl 8-oxyquinoline Rhenium(I) 在利用光或電催化下還原CO2形成甲醇的循環 Methanol Formation from CO2 Reduction : A Theoretical Study on the Catalytic Cycle of Tricarbonyl 8-oxyquinoline Rhenium(I) Complex |
指導教授: |
蔡明剛
Tsai, Ming-Kang |
學位類別: |
碩士 Master |
系所名稱: |
化學系 Department of Chemistry |
論文出版年: | 2013 |
畢業學年度: | 101 |
語文別: | 中文 |
論文頁數: | 124 |
中文關鍵詞: | 錸 、二氧化碳 、甲醇 、催化 、羟喹啉 |
英文關鍵詞: | Rhenium, carbon dioxide, methanol, catalyst, oxyquinoline |
論文種類: | 學術論文 |
相關次數: | 點閱:140 下載:4 |
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[Re(8-OQN)(CO)3(CH3CN)]為目前新合出的一系列催化劑,利用8-oxyquinoline(8-OQN)取代了使用已久的2,2-Bipyridine(Bpy)配體,希望藉此改進催化的效果。在實驗的部分,還無法明確得知其還原二氧化碳之產物,但目前來說還原出甲醇是現今努力的目標,因此本篇論文便針對其可能催化還原出甲醇之循環,分別作光催化與電催化的探討,找出其最佳的催化循環,希望藉此給與實驗做參考,改進並且設計出最適當的反應條件。
[Re(8-OQN)(CO)3(CH3CN)] is a new series of catalyst. We use the 8-Oxyquinoline (8-OQN) to replace of the 2,2-Bipyridine (Bpy) ligand , hoping to improve the catalytic efficiency. In the experimental, the product of the reductive catalysis of carbon dioxide is still unknown, but the formation of methanol is now the goal of it. In this study, we use the calculation to find out the best catalytic cycle for formation of the methanol via photocatalyst and electrocatalyst. We hoping to give a reference to the experiment, improve and design the most appropriate reaction conditions.
1. Inventory of U.S. Greenhouse Gas Emissions and Sinks: 1990-2011
2. Time series of CO2 concentrations measured at Scripp’s Mauna Loa Observatory in November: from 1958 through 2012.
3. 二氧化碳再利用成為新興產業之可能性,談駿嵩97.12.31
4. 再生能源(renewable energy)發展的限制(上)國科會高瞻自然科學教學資源平台2011.8.7
5. 光和人的知覺 OSRAM 2013
6. ^ Benson, Eric E.; Kubiak, Cllifford P.; Sathrum, Aaron J.; Smieja, Jonathan M.; (2009). "Electrocatalytic and homogeneous approaches to conversion of CO2 to liquid fuels". Chemical Society Reviews38, 89–99.
7. Saveant, J. M. Chemical Reviews2008, 108, 2348.
8. 贡长生、序生鲁 “二氧化碳配位的活化” 天然氣化工 1990年第3期
9. Huynh, M. H. V.; Meyer, T. J. Chem. Rev.2007, 107, 5004.
10. Mayer, J. M. Ann. Rev. Phys. Chem2004, 55, 363.
11. MEYER, G. J.; FUJITA, E. Acc. Chem. Res.2009, 42, 1983.
12. Tanaka, K.; Ooyama, D. coordination chemistry review.2002, 226, 211.
13. Kutal , C.; Weber , M. A.; Ferraudi , G.; Geiger , D. Organometallics.1985, 4 2161
14. Hawecker , J.; Lehn , J. M.; Ziessel , R. Helv. Chim. Acta1986, 69, 1990
15. Hori , H.; Johnson , F. P. A.; Koike , K.; Ishitani , O.; Ibusuki , T. J. Photochem. Photobiol. A Chem.1996, 96, 171
16. Hori , H.; Koike , K.; Suzuki , Y.; Ishizuka , M.; Tanaka , J.; Takeuchi , K.; Sasaki , Y. J. Mol. Catal. A:Chemical.2002, 179 1
17. Hori , H.; Takano , Y.; Koike , K.; Sasaki , Y. Inorg. Chem. Commun. 2003, 6, 300
18. Helen C. Zhao, Barbara Mello, Bi-Li Fu, Hara Chowdhury, David J. Szalda, Ming-Kang Tsai, David C. Grills, and Jonathan Rochford. Organometallic2013
19. Tanaka, K.; Nagao, H.; Mizukawa, T. Inorg. Chem.1994, 33, 3415.
20. Cramer, C. J. Essentials of Computational Chemistry West Sussex, England ; New York, 2002.
21. Levine, I. N. Quantum Chemistry; 3th ed. Brooklyn, New York, 1970.
22. Lewars, E. G. Computational Chemistry Introduction to the Theory and Applications; 2th ed. Peterborough Ontario Canada, 2011.
23. Lewars, E. Computational Chemistry:Introduction to the Theory and Applications of Molecular and Quantum Mechanics Boston, 2004.
24. Young, D. Computational Chemistry:A Practical Guide for Applying
Techniques to Real World Problems; 2th ed. New York, 2001.
25. Rode, B. M.; Hofer, T. S.; Kugler, M. D. The Basics of Theoretical and
Computational Chemistry Weinheim, 2007.
26. Parr, R. C.; Yang, W. Annu. Rev. Phys. Chern.1995, 46, 701.
27. Kohn, W.; Sham, L. J. Phys. Rev.1965, 140, A1133.
28. Castro, A.; Marques, M. A. L.; Rubio, A. J. Chem. Phys.2004, 121, 3425.
29. Leach, A. R. Molecular Modelling:Principles and Applications; 2th ed.
Harlow, England, 2001.
30. Hartree, D. R. Proc. Cambridge Phil. Soc.1928, 24, 89.
31. Moller, C.; Plesset, M. S. Phys. Rev.1934, 46, 618.
32. Binkley, J. S.; Pople, J. A. Int. J. Quant. Chem.1975, 9, 229.
33. Shavitt, I. Mol. Phys.1998, 94, 3.
34. Crawford, T. D.; III, H. F. S. Rev. Comput. Chem2000, 14, 33.
35. J. A. Pople , G. A. S. J. Chem. Phys.1966, 44, 3289.
36. Dannenberg, J. J.; Evleth, E. M. Int. J. Quant. Chem.1992, 44, 869.
37. Stewart, J. J. P. J. Comp. Chem.1989, 10, 209.
38. Stewart, J. J. P. J. Comp. Chem.1991, 12, 320.
39. Stewart, J. J. P. J. Comp. Chem.1992, 10, 221.
40. Hohenberg, P.; Kohn, W. Phys. Rev. B1964, 136, B864
41. Sousa, S. F.; Fernandes, P. A.; Ramos, M. J. J. Phys. Chem. A2007, 111, 10439.
42. Ullrich, C. A.; Kohn, W. Phys. Rev. Lett.2001, 87, 093001.
43. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys.
Chem.1994, 98, 11623.
44. Zhao, Y.; Truhlar, D. G. Acc. Chem. Res.2008, 41, 157.
45. Slater, J. C. Phys. Rev.1930, 36, 57.
46. Bouferguene, A.; Fares, M.; Hoggan, P. E. Int. J. Quant. Chem.1996, 57, 801.
47. Gill, P. M. W. Adv Quantum Chem1994, 25, 141.
48. Boys, S. F. Proc. R. Soc. London. Ser. A1950, 200, 542.
49. Gill, P. M. W.; Pople, J. A. Int. J. Quant. Chem.1991, 40, 753.
50. Hehre, W. J.; Stewart, R. F.; Pople, J. A. J. Chem. Phys.1969, 51, 2657.
51. Newton, M. D.; Lathan, W. A.; Hehre, W. J.; Pople, J. A. J. Chem. Phys.1969, 51, 3927.
52. Boys, S. F. Proc. R. Soc. London. Ser. A1950, 200, 542.
53. Dunning, T. H. J. Chem. Phys.1989, 90, 1007.
54. Woon, D. E.; Dunning, T. H. J. Chem. Phys.1993, 98, 1358.
55. Woon, D. E.; Dunning, T. H. J. Chem. Phys.1995, 103, 4572.
56. Hay, P. J.; Wadt, W. R. J. Chem. Phys.1985, 82, 270.
57. Wadt, W. R.; Hay, P. J. J. Chem. Phys.1985, 82, 284.
58. Hay, P. J.; Wadt, W. R. J. Chem. Phys.1985, 82, 299.
59. Roy, L. E.; Hay, P. J.; Martin, R. L. J. Chem. Theory Comput.2008, 4, 1029.
60. Foresman, J. B.; Frisch, A. Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaissian; Second Edition ed. Pittsburgh, PA.
61. Tsai, M.-K.; Rochford, J.; Polyansky, D. E.; Wada, T.; Tanaka, K.; Fujita, E.;Muckerman, J. T. Inorganic Chemistry2009, 48, 4372.
62. Tissandier, M. D.; Cowen, K. A.; Feng, W. Y.; Gundlach, E.; Cohen, M. H.; Earhart, A. D.; Coe, J. V.; Tuttle, T. R. J. Phys. Chem. A1998, 102, 7787.
63. Sadlej-Sosnowska, N. Theor. Chem. Acc.2007, 118, 281.
64. Marenich, A. V.; Olson, R. M.; Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. J. Chem. Theory Comput.2007, 3, 2011.
65. Jaque, P.; Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. C2007, 111, 5783.
66. Hay, P. J.; Wadt, W. R. J. Chem. Phys.1985, 82, 299.
67. H. Kunkely;A. Vogler. Photoluminescence of8-quinolinato(tetracarbonyl)rhenium(I), Inorganic ChemistryCommunications1998, 1 (10), 398-401.