Dong Xiuqin, Liu Chang, Miao Qing, Yu Yingzhe, Zhang Minhua
Key Laboratory for Green Chemical Technology of Ministry of Education, R&D center for Petrochemical Technology, Tianjin University, Tianjin, 300072, People's Republic of China.
Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin, 300072, People's Republic of China.
J Mol Model. 2019 Aug 26;25(9):270. doi: 10.1007/s00894-019-4158-5.
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.
