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Issue 14, 2016
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Mechanism of alkane H/D exchange over zeolite H-ZSM-5 at low temperature: a combined computational and experimental study

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Abstract

Theoretical calculations have provided fundamental insights into the possible pathways for the H/D exchange of isobutane with H-ZSM-5 zeolite at room temperature. It is theoretically demonstrated that neither the direct exchange mechanism nor the indirect bimolecular hydride transfer mechanism is an efficient route for isobutane activation due to high activation barriers, which possibly prohibit H/D exchange at low temperatures. It is revealed that a trace of olefin impurities can considerably accelerate the formation of an alkoxyl intermediate which is involved in the bimolecular hydride transfer mechanism. Once the alkoxyl intermediate is generated from the olefin impurities, the catalytic cycle is self-sustaining. On the other hand, the theoretical calculations also illustrate that the extra-framework aluminum (EFAl) species in the dealuminated zeolite has no obvious promotional effect on the H/D exchange. Furthermore, our calculations are also consistent with the experimental results.

Graphical abstract: Mechanism of alkane H/D exchange over zeolite H-ZSM-5 at low temperature: a combined computational and experimental study

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Publication details

The article was received on 01 Mar 2016, accepted on 05 Apr 2016 and first published on 05 Apr 2016


Article type: Paper
DOI: 10.1039/C6CY00467A
Catal. Sci. Technol., 2016,6, 5350-5363

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    Mechanism of alkane H/D exchange over zeolite H-ZSM-5 at low temperature: a combined computational and experimental study

    Y. Chu, N. Xue, B. Xu, Q. Ding, Z. Feng, A. Zheng and F. Deng, Catal. Sci. Technol., 2016, 6, 5350
    DOI: 10.1039/C6CY00467A

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