Simulation Study on Mechanism of N-Heptane Catalytic Cracking
Two reaction pathways(C2—H and C2—C3 bond broken)for the catalytic cracking of n-heptane to generate low-carbon olefins by HZSM-5 catalyst were simulated and calculated,the transition states of different reaction pathways were calculated and verified by density functional theory(DFT)method,and then by comparing the two different reaction pathways,it was found that the activation energy required for C2—C3 bond breaking was lower than that of C2—H,and it was concluded that the catalytic cracking reaction was most likely to have a protonation reaction to form carbonium,rather than a dehydrogenation reaction.The result provides a strong theoretical basis for the future design of catalysts.
万方数据
维普
