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Dimerization of propene catalyzed by Brønsted acid sites inside the main channel of zeolite SAPO-5: A computational study

Journal of Physical Chemistry C, ISSN: 1932-7455, Vol: 118, Issue: 32, Page: 18496-18504
2014
  • 40
    Citations
  • 0
    Usage
  • 21
    Captures
  • 0
    Mentions
  • 0
    Social Media
Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    40
    • Citation Indexes
      40
  • Captures
    21

Article Description

The detailed mechanisms of dimerization of propene to C6 species inside the main channel of zeolite SAPO-5 has been systematically studied using periodic density functional theory with dispersion correction (PBE-D2). Both the concerted and stepwise mechanisms were considered as well as the carbonium mechanisms. Both 2-methyl-2-pentene and 2,3-dimethyl-2-butene were found to be the most favorable products. However, the concerted and stepwise mechanisms can lead to the formation of 2-methyl-2-pentene but not 2,3-dimethyl-2-butene because of steric effect. The small difference of overall barriers indicates that both the concerted and stepwise mechanisms are competitive for the dimerization of propene, whereas the carbonium mechanisms are less competitive as the formation of carbonium CH is more difficult. This study provides detailed mechanisms for the dimerization of propene and useful information for carbon nanotube growth inside zeolite SAPO-5. © 2014 American Chemical Society.

Bibliographic Details

Jianwen Liu; Zhi Feng Liu; Gang Feng; Dejin Kong

American Chemical Society (ACS)

Materials Science; Energy; Chemistry

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