Hexane Cracking on ZSM-5 and Faujasite Zeolites: A QM/MM/QCT Study

Tranca, D. C.; Zimmerman, P. M.; Gomes, J.; Lambrecht, D.; Keil, F. J.; Head-Gordon, M.; Bell, A. T.

doi:10.1021/acs.jpcc.5b07457

Hexane Cracking on ZSM-5 and Faujasite Zeolites: A QM/MM/QCT Study

Journal Article · Thu Dec 03 23:00:00 EST 2015 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.5b07457· OSTI ID:1571052

Tranca, D. C. ^[1]; Zimmerman, P. M. ^[2]; Gomes, J. ^[2]; Lambrecht, D. ^[2]; Keil, F. J. ^[1]; Head-Gordon, M. ^[2]; Bell, A. T. ^[2]

Hamburg Univ. of Technology, Hamburg (Germany)
Univ. of California, Berkeley, CA (United States)

Quantum mechanics/molecular mechanics (QM/MM) models are applied to investigate the adsorption and cracking of n-hexane on ZSM-5 and Faujasite zeolite structures. These simulations account for the long-range electrostatic and midrange van-der-Waals interactions in the zeolite and provide energy barriers that are close to experimental data. The active acidic site was modeled by dispersion corrected density functional theory (DFT, ω B97X-D6-311/G*). The long-range interactions were calculated by molecular mechanics (MM). The adsorbed molecules under investigation are characterized by their thermodynamic properties (adsorption energy and enthalpy). The influence of the zeolite type on the thermodynamic properties is also pointed out. The results reveal that the kinetics of cracking is insensitive to differences in acid strengths. The thermodynamic data obtained are mainly influenced by the adsorption energy of n-hexane on ZSM-5 and/or Faujasite (Y) structures. Here, the pore sizes of the zeolite types can lead to a stronger or weaker adsorption energy. Except for the thermodynamic property investigations in this article, the quasi-classical trajectory method (QCT) is used for investigating the pathways along metastable intermediates toward various cracking products. Not only the reaction barriers but also the reaction dynamics determine the reaction selectivity.

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: AC02-05CH11231

OSTI ID:: 1571052

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 52 Vol. 119; ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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