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Adsorption and Hydrothermal Stability of C4 Hydrocarbon Catalytic Cracking Zeolite: Experiment, Simulation and Quantum Chemical Calcultion

Author: GuoXiangDan
Tutor: WangWenChuan；HuangShiPing
School: Beijing University of Chemical Technology
Course: Chemical Engineering
Keywords: water butene ZSM-5 molecular simulation dealumination quantum chemistry
CLC: O643.32
Type: PhD thesis
Year: 2006
Downloads: 323
Quote: 1
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Abstract


Technology of catalytic cracking of C4 olefin directly cracks C4 olefin mixture to the important and widely used products propylene and ethene by the catalysis of ZSM-5 type zeolite, which has attracted lots of attentions all over the world.The adsorption of isobutene on NanZSM-5 with various Si/Al ratios has been investigated using molecular dynamic （MD） quench and grand canonical ensemble Monte Carlo simulation （GCMC）. The results indicate that the adsorption amount decreases as the Si/Al ratio increases. At low loadings, isobutene molecules like to stay at the intersections of two type channels of NanZSM-5 type zeolite. However, at high loadings the extra isobutene molecules would stay at the straight and zigzag channels. The investigation of the interaction energy shows that in the case of the interaction energy in NanZSM-5 type zeolite, two energy peaks are observed. While only one peak in silicalite-1 type zeolite. This can be

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CLC: > Mathematical sciences and chemical > Chemistry > Physical Chemistry ( theoretical chemistry ),chemical physics > Chemical kinetics,catalysis > Catalytic > Catalytic reaction
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