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Theoretical aspects of methanol carbonylation on copper-containing zeolites

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Abstract

The experimental data have been considered to match the theoretical mechanisms proposed previously to describe processes of oxidative carbonylation of methanol on copper-containing catalysts. The schemes examined cover methoxy intermediates, carbomethoxy intermediates, carbonates, and Cu(OCH3)2Cu binuclear clusters. The attack of the first methanol molecule on copper carbonate has been simulated in terms of the isolated cluster (8R) model with periodic boundary conditions (on CuMOR zeolite), and parameters of the individual steps involving description of the transition states have been evaluated.

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References

  1. T. Saegusa, T. Tsuda, K. Isayama, and K. Nishijima, Tetrahedron Lett. 9, 831 (1968).

    Article  Google Scholar 

  2. T. Saegusa, T. Tsuda, and K. Isayama, Org. Chem. 35, 2976 (1970).

    Article  CAS  Google Scholar 

  3. P. Koch, G. Cipriani, and E. Perrotti, Gazz. Chim. Ital. 104, 599 (1974).

    CAS  Google Scholar 

  4. U. Romano, R. Tesel, M. M. Mauri, and P. Rebora, Ind. Eng. Chem. Res. 19, 396 (1980).

    Article  CAS  Google Scholar 

  5. W. Mo, H. Xiong, J. Hu, Y. Ni, G. Li, Appl. Organomet. Chem. 24, 576 (2010).

    Article  CAS  Google Scholar 

  6. V. Raab, M. Merz, and J. Sundermeyer, J. Mol. Catal. A: Chem. 175, 51 (2001).

    Article  CAS  Google Scholar 

  7. S. A. Anderson and T. W. Root, J. Catal. 217, 396 (2003).

    Article  CAS  Google Scholar 

  8. S. A. Anderson and T. W. Root, J. Mol. Catal. A: Chem. 220, 247 (2004).

    Article  CAS  Google Scholar 

  9. S. T. King, J. Catal. 161, 530 (1996).

    Article  CAS  Google Scholar 

  10. Y. Zhang and A. T. Bell, J. Catal. 255, 153 (2008).

    Article  CAS  Google Scholar 

  11. J. Engeldinger, C. Domke, M. Richter, and U. Bentrup, Appl. Catal., A 382, 303 (2010).

    Article  CAS  Google Scholar 

  12. G. Rebmann, V. Keller, M. J. Ledoux, and N. Keller, Green Chem. 10, 207 (2008).

    Article  CAS  Google Scholar 

  13. Y. Zhang, D. Briggs, E. de Smitt, and A. T. Bell, J. Catal. 251, 443 (2007).

    Article  CAS  Google Scholar 

  14. N. Keller, G. Rebmann, and V. Keller, J. Mol. Catal. A: Chem. 317, 1 (2010).

    Article  CAS  Google Scholar 

  15. T. Sakakura, J. -C. Choi, and H. Yasuda, Chem. Rev. 107, 2365 (2007).

    Article  CAS  Google Scholar 

  16. E. Leino, P. Maki-Arvela, V. Eta, et al., Appl. Catal., A 383, 1 (2010).

    Article  CAS  Google Scholar 

  17. N. Kitajima and Y. Moro-oka, Chem. Rev. 94, 737 (1994).

    Article  CAS  Google Scholar 

  18. W. B. Tolman, Acc. Chem. Res. 30, 227 (1997).

    Article  CAS  Google Scholar 

  19. I. J. Drake, Y. Zhang, D. Briggs, et al., J. Phys. Chem. B 110, 11654 (2006).

    Article  CAS  Google Scholar 

  20. Y. Zhang, I. Drake, D. Briggs, and A. T. Bell, J. Catal. 244, 219 (2006).

    Article  CAS  Google Scholar 

  21. X. Zheng and A. T. Bell, J. Phys. Chem. C 112, 5043 (2008).

    Article  CAS  Google Scholar 

  22. J. Engeldinger, M. Richter, and U. Bentrup, Phys. Chem. Chem. Phys. 14, 2183 (2012).

    Article  CAS  Google Scholar 

  23. M. H. Groothaert, P. J. Smeets, B. F. Sels, et al., J. Am. Chem. Soc. 127, 1394 (2005).

    Article  CAS  Google Scholar 

  24. J. S. Woertink, P. J. Smeets, M. H. Groothaert, et al., Proc. Natl. Acad. Sci. USA 106, 18908 (2009).

    Article  CAS  Google Scholar 

  25. A. A. Rybakov, A. V. Larin, and G. M. Zhidomirov, Comput. Theor. Chem. (submitted), No. COMPTCD-15-01017.

  26. A. V. Larin, A. A. Rybakov, G. M. Zhidomirov, et al., J. Catal. 281, 212 (2011).

    Article  CAS  Google Scholar 

  27. G. M. Zhidomirov, A. V. Larin, D. N. Trubnikov, and D. P. Vercauteren, J. Phys. Chem. C 113, 8258 (2009).

    Article  CAS  Google Scholar 

  28. A. V. Larin, G. M. Zhidomirov, D. N. Trubnikov, and D. P. Vercauteren, J. Comput. Chem. 31, 421 (2010).

    CAS  Google Scholar 

  29. A. A. Rybakov, A. V. Larin, G. M. Zhidomirov, et al., Comput. Theor. Chem. 964, 108 (2011).

    Article  CAS  Google Scholar 

  30. G. M. Zhidomirov, A. A. Shubin, A. V. Larin, et al., Practical Aspects of Computational Chemistry: I. An Overview of the Last Two Decades and Current Trends, Ed. by J. Leszczynski and M. K. Shukla (Springer, Dordrecht, 2012), p. 579.

  31. Y. Shen, Q. Meng, S. Huang, et al., RSC Adv. 2, 7109 (2012).

    Article  CAS  Google Scholar 

  32. R. Zhang, J. Li, and B. Wang, RSC Adv. 3, 12287 (2013).

    Article  CAS  Google Scholar 

  33. H. Zheng, J. Qi, R. Zhang, et al., Fuel Process. Technol. 128, 310 (2014).

    Article  CAS  Google Scholar 

  34. A. A. Rybakov, I. A. Bryukhanov, A. V. Larin, and G. M. Zhidomirov, Int. J. Quantum Chem. 115, 1709 (2015).

    Article  CAS  Google Scholar 

  35. I. J. Drake, Y. Zhang, M. K. Gilles, et al., J. Phys. Chem. B 110, 11665 (2006).

    Article  CAS  Google Scholar 

  36. A. V. Larin, A. A. Rybakov, and G. M. Zhidomirov, J. Phys. Chem. C 116, 2399 (2012).

    Article  CAS  Google Scholar 

  37. A. A. Rybakov, A. V. Larin, and G. M. Zhidomirov, Inorg. Chem. 51, 12165 (2012).

    Article  CAS  Google Scholar 

  38. J. W. Ward and H. W. Habgood, J. Phys. Chem. 70, 1178 (1966).

    Article  CAS  Google Scholar 

  39. E. Garrone, B. Bonelli, C. Lamberti, et al., J. Chem. Phys. 117 (22), 10274 (2002).

    Article  CAS  Google Scholar 

  40. M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian 09, Revision A.02, (Gaussian, Wallingford, CT, 2009).

    Google Scholar 

  41. G. Kresse and J. Hafner, Phys. Rev.B 47, 558 (1993).

    Article  CAS  Google Scholar 

  42. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996).

    Article  CAS  Google Scholar 

  43. G. Henkelman, B. P. Uberuaga, and H. Jønsson, J. Chem. Phys. 113, 9901 (2000).

    Article  CAS  Google Scholar 

  44. Vl. V. Voevodin, S. A. Zhumatii, S. I. Sobolev, et al., Otkrytye Sistemy, No. 7, 36 (2012).

    Google Scholar 

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Authors and Affiliations

  1. Faculty of Chemistry, Moscow State University, Moscow, Russia

    A. A. Rybakov, A. V. Larin & G. M. Zhidomirov

  2. Faculty of Mechanics and Mathematics, Moscow State University, Moscow, Russia

    I. A. Bryukhanov

  3. Research Institute of Mechanics, Moscow State University, Moscow, Russia

    I. A. Bryukhanov

  4. Boreskov Institutre of Catalysis, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia

    G. M. Zhidomirov

  5. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russia

    G. M. Zhidomirov

Authors
  1. A. A. Rybakov
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  2. I. A. Bryukhanov
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  3. A. V. Larin
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  4. G. M. Zhidomirov
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Corresponding author

Correspondence to A. V. Larin.

Additional information

Original Russian Text © A.A. Rybakov, I.A. Bryukhanov, A.V. Larin, G.M. Zhidomirov, 2016, published in Neftekhimiya, 2016, Vol. 56, No. 3, pp. 277–285.

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Rybakov, A.A., Bryukhanov, I.A., Larin, A.V. et al. Theoretical aspects of methanol carbonylation on copper-containing zeolites. Pet. Chem. 56, 259–266 (2016). https://doi.org/10.1134/S0965544116030129

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  • DOI: https://doi.org/10.1134/S0965544116030129

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