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The structure of active sites in a molybdenum/zeolite catalyst for methane dehydroaromatization: a DFT study

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Abstract

Mononuclear active sites in molybdenum-zeolite catalysts for methane dehydroaromatization were studied within the framework of the density functional theory (DFT). The optimized structures of mononuclear sites in molybdenum oxide, molybdenum oxycarbide, and molybdenum carbide were obtained. A mechanism of carbidization i.e., formation of molybdenum oxycarbide and molybdenum carbide from molybdenum oxide was proposed. Carbidization using three (radical, cationic, and anionic) structures of mononuclear active sites was studied. It was found that the anionic structure provides the best conditions for methane activation on the mononuclear active site.

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References

  1. L. Wang, L. Tao, M. Xie, G. Xu, J. Huang, Y. Xu, Catal. Lett., 1993, 21, 35.

    Article  CAS  Google Scholar 

  2. J. L. Zeng, Z. T. Xiong, H. B. Zhang, G. D. Lin, K. R. Tsai, Catal. Lett., 1998, 53, 119.

    Article  CAS  Google Scholar 

  3. P. L. Tan, C. T. Au, S. Y. Lai, Catal. Lett., 2006, 112, 239.

    Article  CAS  Google Scholar 

  4. S. Xing, D. Zhou, L. Cao, X. Li., Chin. J. Catal., 2010, 31, 415.

    Article  CAS  Google Scholar 

  5. Y. Xu, S. Liu, L. Wang, M. Xie, X. Guo, Catal. Lett., 1995, 30, 135.

    Article  Google Scholar 

  6. B. M. Weckhuysen, D. Wang, M. P. Rosynek, J. H. Lunsford, J. Catal, 1998, 175, 338.

    Article  CAS  Google Scholar 

  7. A. Smieškova, P. Hudec, N. Kumar, T. Salmi, D. Yu. Murzin, V. Jorík, Appl. Catal. A, 2010, 377, 83.

    Article  Google Scholar 

  8. C. L. Zhang, S. A. Li, Y. Yuan, W. X. Zhang, T. H. Wu, L. W. Lin, Catal. Lett., 1998, 56, 207.

    Article  CAS  Google Scholar 

  9. F. Solymosi, A. Erdöhelyi, A. Szöke, Catal. Lett., 1995, 32, 43.

    Article  CAS  Google Scholar 

  10. D. J. Wang, J. H. Lunsford, M. P. Rosynek, Top. Catal., 1996, 3, 289.

    Article  CAS  Google Scholar 

  11. D. Wang, L. H. Lunsford, M. P. Rosynek, J. Catal., 1997, 169, 347.

    Article  CAS  Google Scholar 

  12. H. Liu, X. Bao, Y. Xu, J. Catal., 2006, 239, 441.

    Article  CAS  Google Scholar 

  13. B. Li, S. Li, N. Li, H. Chen, W. Zhang, X. Bao, B. Lin, Micropor. Mesopor. Mater., 2005, 88, 244.

    Article  Google Scholar 

  14. M. N. Mikhailov, I. V. Mishin, L. M. Kustov, Catal. Lett., 2009, 128, 313.

    Article  CAS  Google Scholar 

  15. M. N. Mikhailov, I. V. Mishin, L. M. Kustov, Micropor. Mesopor. Mater., 2009, 117, 603.

    Article  CAS  Google Scholar 

  16. A. D. Becke, J. Chem. Phys., 1993, 98, 5648.

    Article  CAS  Google Scholar 

  17. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B., 1988, 37, 785.

    Article  CAS  Google Scholar 

  18. S. H. Vosko, L. Wilk, M. Nusair, Can. J. Phys., 1980, 58, 1200.

    Article  CAS  Google Scholar 

  19. W. J. Stevens, M. Krauss, H. Basch, P. G. Jasien, Can. J. Chem., 1992, 70, 612.

    Article  CAS  Google Scholar 

  20. A. A. Granovsky, Firefly version 7.1.G, http://classic.chem.msu.su/gran/firefly/index.html.

  21. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, F. Weinhold, NBO 4.M. Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 1999.

    Google Scholar 

  22. D. Zhou, D. Ma, Y. Wang, X. Liu, X. Bao, Chem. Phys. Lett., 2003, 373, 46.

    Article  CAS  Google Scholar 

  23. B. M. Weckhuysen, M. P. Posynek, J. H. Lunsford, Catal. Lett., 1998, 52, 31.

    Article  CAS  Google Scholar 

  24. S. Liu, L. Wang, R. Ohnishi, M. Ichikawa, Kinet. Catal., 2000, 41, 132.

    Article  CAS  Google Scholar 

  25. J. Zh. Zhang, M. A. Long, R. F. Howe, Catal. Today, 1998, 44, 293.

    Article  CAS  Google Scholar 

  26. W. P. Ding, S. Z. Li, G. D. Meitzner, E. Iglesia, J. Phys. Chem. B, 2001, 105, 506.

    Article  CAS  Google Scholar 

  27. G. Herzberg, Molecular Spectra and Molecular Structure. Z. Spectra of Diatomic Molecules, 2nd ed., Van Nostrand, New York, 1950, Table 39.

    Google Scholar 

  28. E. V. Fadeeva, O. P. Tkachenko, A. V. Kucherov, A. P. Barkova, M. N. Mikhailov, A. M. Kuli-zade, M. M. Akhmedov, L. M. Kustov, Russ. Chem. Bull. (Int. Ed.) 2012, 61, 2230 [Izv. Akad. Nauk, Ser. Khim., 2012, 2211].

    Article  CAS  Google Scholar 

  29. F. Solymosi, A. Cserenyi, A. Szöke, T. Bansagi, A. Oszko, J. Catal., 1997, 165, 150.

    Article  CAS  Google Scholar 

  30. H. Liu, X. Bao, Y. Xu, J. Catal., 2006, 239, 441.

    Article  CAS  Google Scholar 

  31. M. R. Toosi, B. Sabour, T. Hamuleh, M. N. Peyrovi, React. Kinet. Mech. Cat., 2010, 101, 221.

    Article  CAS  Google Scholar 

  32. C. Bouchy, I. Schmidt, J. R. Anderson, C. J. H. Jacobsen, E. G. Derouane, S. B. Derouane-Abd Hamid, J. Mol. Catal. A, 2000, 163, 283.

    Article  CAS  Google Scholar 

  33. D. Ma, Y. Shu, X. Bao, Y. Xu, J. Catal., 2000, 189, 314.

    Article  CAS  Google Scholar 

  34. H. Liu, W. Shen, X. Bao, Y. Xu, J. Molec. Catal. A., 2006, 244, 229.

    Article  CAS  Google Scholar 

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Authors and Affiliations

  1. N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky prosp., 119991, Moscow, Russian Federation

    E. V. Fadeeva, N. A. Mamonov, L. M. Kustov & M. N. Mikhailov

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  1. E. V. Fadeeva
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  2. N. A. Mamonov
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  3. L. M. Kustov
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  4. M. N. Mikhailov
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Correspondence to M. N. Mikhailov.

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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 9, pp. 1967–1973, September, 2013.

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Fadeeva, E.V., Mamonov, N.A., Kustov, L.M. et al. The structure of active sites in a molybdenum/zeolite catalyst for methane dehydroaromatization: a DFT study. Russ Chem Bull 62, 1967–1973 (2013). https://doi.org/10.1007/s11172-013-0285-9

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  • DOI: https://doi.org/10.1007/s11172-013-0285-9

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