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A Theoretical Study the Effective Phosphorous Species over Modified P-ZSM-5 Zeolite

Abstract

In this work, a Density Functional Theory (DFT) study has been carried out to address fundamental descriptions of the effective phosphorous species which could improve the framework stability and reduce the coke deposition formation on P-ZSM-5 zeolite. On the basis of the dealumination barriers of ZSM-5 with all the possible phosphorous species bound on the zeolite framework, the validity of the PO4H4 has been ascertained as the effective phosphorous species, which could improve the ZSM-5 zeolite hydrothermal stability and reduce its acid strength. Apart from this, the olefin polymerization reaction is the main cause of coking deactivation for ZSM-5. Thus, the effect of the modification P-ZSM-5 on the reactivity of light olefins dimerization was also studied. Compared to the unmodified ZSM-5, the activation energy of rate-limiting step of ethylene dimerization was increased from 20.3 kcal/mol to 34.6 kcal/mol, apparently inhibiting ethylene dimerization and improving the resistance to the coke deposition for P-ZSM-5. Our calculational results would provide a beneficial theoretical guide for designing and improving the catalyst of the MTO and bio-ethanol dehydration.

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Publication details

The article was received on 09 Feb 2018, accepted on 04 Apr 2018 and first published on 04 Apr 2018


Article type: Paper
DOI: 10.1039/C8CP00946E
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    A Theoretical Study the Effective Phosphorous Species over Modified P-ZSM-5 Zeolite

    Y. Chu, X. Gao, X. Zhang, G. Xu, G. Li and A. Zheng, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP00946E

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