文献类型：期刊文献

英文题名：Molecular Simulation of the Catalytic Cracking of Hexadecane on ZSM-5 Catalysts Based on Reactive Force Field (ReaxFF)

作者：Chen, Zhuojun[1];Zhao, Peng[1];Zhao, Ling[1];Sun, Weizhen[1]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China

年份：2017

卷号：31

期号：10

起止页码：10515

外文期刊名：ENERGY & FUELS

收录：;EI(收录号：20174304303197);WOS:【SCI-EXPANDED(收录号:WOS:000413710300021)】；

基金：The financial support by the National Natural Science Foundation of China (91434108), the Scientific Research Foundation for the Returned Overseas Chinese Scholars, and the Shanghai Excellent Technical Leaders Program (14xd1425500) is gratefully acknowledged. The authors also would like to acknowledge Professor Adri C. T. van Duin from Pennsylvania State University for providing force field parameters.

语种：英文

外文关键词：Paraffins - Aluminum - Aluminum compounds - Catalysts - Cracks - Fluid catalytic cracking - Molecules - Silicon compounds - Hydration

摘要：Fluid catalytic cracking (FCC) is one of the most dominant processes for heavy feedstock conversion. By using ReaxFF dynamic simulations, the catalytic pyrolysis of hexadecane was investigated with the presence of ZSM-5, hydrated ZSM-5, and hydrated Al/ZSM-5 catalysts under high temperatures. Multimolecular simulation results showed that the hydrated ZSM-5 catalyst has good catalytic reactivity at higher temperatures, and the surface hydroxyl group could promote the yield of ethylene. The hydrated Al/ZSM-5 catalyst was more suitable for the production of small molecules under lower temperatures, and the introduction of aluminum would increase the yield of C-3 similar to C-4 and prevent the formation of C-O bonds. The unimolecular simulations confirmed that the introduction of aluminum in the hydrated Al/ZSM-5 catalyst would be beneficial to the dehydrogenation of reactant molecules. Thermal stability simulations of catalysts revealed that the introduction of aluminum into the ZSM-5 catalyst could stabilize the Si-O structure and inhibit the formation of a C-O bond.