Journal of Molecular Modeling

, 25:270 | Cite as

Comparison of catalytic performance of metal-modified SAPO-34: a molecular simulation study

  • Xiuqin Dong
  • Chang Liu
  • Qing Miao
  • Yingzhe Yu
  • Minhua ZhangEmail author
Original Paper


Molecular simulation calculation has been performed to investigate the catalytic performance of metal-modified ((Fe, Co, Ni) SAPO-34 in methanol-to-olefins (MTO) process. Adsorption amount and adsorption heats of the reactant, methanol, and the main products, ethylene and propylene, in SAPO-34 and MeAPSO-34 (Me = Fe, Co, Ni) zeolites were analyzed and compared both in single adsorption and co-adsorption process with a Monte Carlo (MC) simulation method. On the other hand, with a molecular dynamics (MD) simulation method, the system energy of the molecules in three different positions was calculated and compared. The simulation results show that modifying SAPO-34 with Fe, Co, and Ni is beneficial to improve the selectivity of light olefins during the MTO process, especially for that of ethylene. And among the three MeAPSO-34 zeolites, the catalytic performance of NiAPSO-34 is the best.


MTO SAPO-34 Light olefins Molecular dynamics Monte Carlo 



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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  • Xiuqin Dong
    • 1
    • 2
  • Chang Liu
    • 1
    • 2
  • Qing Miao
    • 1
    • 2
  • Yingzhe Yu
    • 1
    • 2
  • Minhua Zhang
    • 1
    • 2
    Email author
  1. 1.Key Laboratory for Green Chemical Technology of Ministry of Education, R&D center for Petrochemical TechnologyTianjin UniversityTianjinPeople’s Republic of China
  2. 2.Collaborative Innovation Center of Chemical Science and Engineering (Tianjin)TianjinPeople’s Republic of China

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