Stability of oxygen anions and hydrogen abstraction from methane on reduced SnO2 (110) surface

International Journal of Quantum Chemistry

Volumn 69, Issue 5, 1998, Pages 669-678

  Yamaguchi, Yoichi ^a,b   Nagasawa, Yosuke ^a   Murakami, Akinori ^a   Tabata, Kenji ^a  

^a RESEARCH INSTITUTE OF INNOVATIVE TECHNOLOGY FOR THE EARTH   (Japan)

^b Shimogyo ku   (Japan)

Author keywords

Ab initio calculations; Metal oxides; Methane; Oxygen anions; Surface reactions

Indexed keywords

EID: 0000997028     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1998)69:5<669::AID-QUA5>3.0.CO;2-T     Document Type: Article

References (47)

1. See, for instance, O. V. Krylov, Catal. Today 18, 209 (1993).
2. C. A. Jones, J. J. Leonard, and J. A. Sofranko, Energy Fuels 1, 12 (1987).
3. F. Firor, The Chahnging Atmosphere; Yale University Press, New Haven, CT, 1990, p. 52.
4. See, for instance, R. H. Crabtree, Chem. Rev. 95, 987 (1995).
5. A. J. Tench and T. Lawson, Chem. Phys. Lett. 7, 459 (1970).
6. C. Naccache, Chem. Phys. Lett. 11, 323 (1971).
7. M. Iwamoto and J. H. Lunsford, J. Phys. Chem. 84, 3079 (1980) and references therein.
8. V. A. Shvets and V. B. Kazansky, J. Catal. 25, 123 (1972).
9. Y. B. Taarit and J. H. Lunsford, Chem. Phys. Lett. 19, 348 (1973).
10. C.-H. Lin, T. Ito, J.-X. Wang, and J. H. Lunsford, J. Am. Chem. Soc. 109, 4808 (1987).
11. G. J. Hutchings, J. R. Woodhouse, and M. S. Scurrell, J. Chem. Soc., Faraday Trans. I 85, 2507 (1989).
12. S. L. Kaliaguine, B. N. Shelimov, and V. B. Kazansky, J. Catal. 55, 384 (1978).
13. R.-S. Liu, M. Iwamoto, and J. H. Lunsford, J. Chem. Soc., Chem. Commun. 78 (1982).
14. H.-F. Liu, R.-S. Liu, K. Y. Liew, R. E. Johnson, and J. H. Lunsford, J. Am. Chem. Soc. 106, 4117 (1984).
15. T. Ito and J. H. Lunsford, Nature 314, 721 (1985).
16. D. J. Driscoll, W. Martir, J.-X. Wang, and J. H. Lunsford, J. Am. Chem. Soc. 107, 58 (1985).
17. J.-X. Wang and J. H. Lunsford, J. Phys. Chem. 90, 5883 (1986).
18. S. P. Mehandru, A. B. Anderson, J. F. Brazdil, and R. K. Grasselli, J. Phys. Chem. 91, 2930 (1987).
19. K. J. Børve and L. G. M. Pettersson, J. Phys. Chem. 95, 7401 (1991).
20. K. J. Børve, J. Chem. Phys. 95, 4626 (1991).
21. V. A. Gercher, D. F. Cox, and J. M. Themlin, Surf. Sci. 306, 279 (1994).
22. W. Thoren, D. Kohl, and G. Heiland, Surf. Sci. 162, 402 (1985).
23. V. T. Agekyan, Phys. Status Solidi A 4, 11 (1975).
24. D. Frölich, R. Klenklies, and R. Helbig, Phys. Rev. Lett. 41, 1750 (1978).
25. See, for instance, M. J. Madou and S. R. Morrison, Chemical Sensing with Solid State Devices (Academic, Boston, 1989).
26. P. A. Cox, R. G. Egdell, C. Harding, W. R. Patterson, and P. J. Tavener, Surf. Sci. 123, 179 (1982).
27. D. F. Cos, T. B. Fryberger, and S. Semancik, Phys. Rev. B 38, 2072 (1988).
28. E. de Frësart, J. Darville, and J. M. Gilles, Appl. Surf. Sci. 11/12, 637 (1982).
29. J. M. Themlin, R. Sporken, J. Darville, R. Caudano, J. M. Gilles, and R. L. Johnson, Phys. Rev. B 42, 11914 (1990).
30. R. G. Egdell, S. Ericksen, and W. R. Flavell, Solid State Commun. 60, 835 (1986).
31. D. F. Cox, T. B. Fryberger, J. W. Erickson, and S. Semancik, J. Vac. Sci. Technol. A 5, 1170 (1987).
32. T. Choso and K. Tabata, J. Mol. Catal. A, to appear.
33. P. Meriaudeau, C. Naccache, and A. J. Tench, J. Catal. 21, 208 (1971).
34. 2- (ad) species to the original equation.
35. G. L. Shen, R. Casanova, and G. Thornton, Vacuum 43, 1129 (1992).
36. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Patterson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian 94, Gaussian, Inc., Pittsburgh, PA, 1995.
37. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
38. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
39. See, for instance, V. E. Henrich and P. A. Cox, The Surface Science of Metal Oxides (Cambridge University Press, Cambridge, 1994), p. 43.
40. W. Gopel, Prog. Surf. Sci. 20, 9 (1985).
41. See, for instance, The Chemical Society of Japan, Eds., Chemistry of Active Oxygen Species (Gakkai Syuppan Center, 1990), Chap. 1.
42. J. M. Goodings, D. K. Bohme, and C.-W. Ng, Combust. Flame 36, 45 (1979).
43. J. H. Lunsford, New Frontiers in Catalysis (Prc. 10th Int. Congress) (Akademiai Kiado, Budapest, 1993), p. 103.
44. C. D. Maggridge, J. P. S. Badyal, and R. M. Lambert, J. Catal. 132, 92 (1991) and references therein.
45. One of authors, K. Tabata, unpublished results.
46. A. A. Viggiano, R. A. Morris, T. M. Miller, J. F. Friedman, M. M. Barreto, J. F. Paulson, H. H. Michels, R. H. Hobbs, and J. A. Montgomery, Jr., J. Chem. Phys. 106, 8455 (1997).
47. T. P. Hamilton and H. F. Schaefer III, J. Chem. Phys. 90, 6391 (1989).