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Title: Computational Modeling of the Nature and Role of Ga Species for Light Alkane Dehydrogenation Catalyzed by Ga/H-MFI

Abstract

Ga-exchanged H-MFI zeolites are highly active for the dehydrogenation of light alkanes; however, both the nature of the active gallium species and the associated dehydrogenation mechanism have been difficult to establish. In this study, we examine the activity of Ga species in Ga/H-MFI by calculating the free energy landscapes on which all reactions occur. To this end, we use a hybrid quantum mechanics/molecular mechanics model for all electronic structure calculations. Quantum chemical calculations were carried out with a range-corrected functional and a good representation of dispersive interactions. The molecular mechanics part of our approach captures the long-range effects of Coulombic and dispersive interactions due to atoms in the extended framework. The rate-determining TS (RDTS) is identified by analysis of the free energy landscape for each mechanism, using the energetic span model. Our analysis reveals that, for reduced Ga/H-MFI, univalent and divalent gallium hydrides, [GaH2]+ and [GaH]2+, respectively, are more active for ethane dehydrogenation in comparison to H+ sites and Ga+ sites. [GaH]2+ sites consistently emerge as the most active sites for light alkane dehydrogenation, providing significant enthalpic stabilization to C-H cleavage TSs via alkyl and carbenium dehydrogenation routes. In contrast, carbenium-like C-H cleavage TSs occurring on Brønsted acid sites aremore » enthalpically less favorable due to their limited electronic interactions with framework O atoms and H+ sites. Activation enthalpy barriers for dehydrogenation determined using the energetic span analysis are in good agreement with those measured experimentally. Accounting for entropy of activation reveals that constrained TSs become less favorable in free energy with increasing chain length. Here, we also find that an increase in enthalpic favorability of the alkyl mechanism is observed with increasing chain length for the TS responsible for the second C-H cleavage step leading to alkene formation.« less

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [1]
+ Show Author Affiliations
  1. Univ. of California, Berkeley, CA (United States). Dept. of Chemical and Biomolecular Engineering
  2. Univ. of California, Berkeley, CA (United States). Dept. of Chemistry
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1571106
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
ACS Catalysis
Additional Journal Information:
Journal Volume: 8; Journal Issue: 7; Journal ID: ISSN 2155-5435
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; dehydrogenation; hydrides; molecular catalysis; zeolites; DFT; light alkanes; gallium

Citation Formats

Mansoor, Erum, Head-Gordon, Martin, and Bell, Alexis T. Computational Modeling of the Nature and Role of Ga Species for Light Alkane Dehydrogenation Catalyzed by Ga/H-MFI. United States: N. p., 2018. Web. doi:10.1021/acscatal.7b04295.
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Mansoor, Erum, Head-Gordon, Martin, & Bell, Alexis T. Computational Modeling of the Nature and Role of Ga Species for Light Alkane Dehydrogenation Catalyzed by Ga/H-MFI. United States. https://doi.org/10.1021/acscatal.7b04295
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Mansoor, Erum, Head-Gordon, Martin, and Bell, Alexis T. Tue . "Computational Modeling of the Nature and Role of Ga Species for Light Alkane Dehydrogenation Catalyzed by Ga/H-MFI". United States. https://doi.org/10.1021/acscatal.7b04295. https://www.osti.gov/servlets/purl/1571106.
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@article{osti_1571106,
title = {Computational Modeling of the Nature and Role of Ga Species for Light Alkane Dehydrogenation Catalyzed by Ga/H-MFI},
author = {Mansoor, Erum and Head-Gordon, Martin and Bell, Alexis T.},
abstractNote = {Ga-exchanged H-MFI zeolites are highly active for the dehydrogenation of light alkanes; however, both the nature of the active gallium species and the associated dehydrogenation mechanism have been difficult to establish. In this study, we examine the activity of Ga species in Ga/H-MFI by calculating the free energy landscapes on which all reactions occur. To this end, we use a hybrid quantum mechanics/molecular mechanics model for all electronic structure calculations. Quantum chemical calculations were carried out with a range-corrected functional and a good representation of dispersive interactions. The molecular mechanics part of our approach captures the long-range effects of Coulombic and dispersive interactions due to atoms in the extended framework. The rate-determining TS (RDTS) is identified by analysis of the free energy landscape for each mechanism, using the energetic span model. Our analysis reveals that, for reduced Ga/H-MFI, univalent and divalent gallium hydrides, [GaH2]+ and [GaH]2+, respectively, are more active for ethane dehydrogenation in comparison to H+ sites and Ga+ sites. [GaH]2+ sites consistently emerge as the most active sites for light alkane dehydrogenation, providing significant enthalpic stabilization to C-H cleavage TSs via alkyl and carbenium dehydrogenation routes. In contrast, carbenium-like C-H cleavage TSs occurring on Brønsted acid sites are enthalpically less favorable due to their limited electronic interactions with framework O atoms and H+ sites. Activation enthalpy barriers for dehydrogenation determined using the energetic span analysis are in good agreement with those measured experimentally. Accounting for entropy of activation reveals that constrained TSs become less favorable in free energy with increasing chain length. Here, we also find that an increase in enthalpic favorability of the alkyl mechanism is observed with increasing chain length for the TS responsible for the second C-H cleavage step leading to alkene formation.},
doi = {10.1021/acscatal.7b04295},
journal = {ACS Catalysis},
number = 7,
volume = 8,
place = {United States},
year = {Tue May 15 00:00:00 EDT 2018},
month = {Tue May 15 00:00:00 EDT 2018}
}
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