Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation of n -Butane in Brønsted Acidic Zeolites

Van der Mynsbrugge, Jeroen; Janda, Amber; Mallikarjun Sharada, Shaama; Lin, Li-Chiang; Van Speybroeck, Veronique; Head-Gordon, Martin; Bell, Alexis T.

doi:10.1021/acscatal.6b03646

Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation of n -Butane in Brønsted Acidic Zeolites

Journal Article · Wed Mar 01 04:00:00 EST 2017 · ACS Catalysis

DOI:https://doi.org/10.1021/acscatal.6b03646· OSTI ID:1571082

Van der Mynsbrugge, Jeroen ^[1]; ^[2]; Mallikarjun Sharada, Shaama ^[2]; ^[3]; Van Speybroeck, Veronique ^[4]; ^[2]; ^[2]

Univ. of California, Berkeley, CA (United States); Ghent Univ. (Belgium)
Univ. of California, Berkeley, CA (United States)
The Ohio State Univ., Columbus, OH (United States)
Ghent Univ. (Belgium)

Previous experimental work has demonstrated that variations in the confinement of n-butane at Brønsted acid sites due to changes in zeolite framework structure strongly affect the apparent and intrinsic enthalpy and entropy of activation for cracking and dehydrogenation. Quantum chemical calculations have provided good estimates of the intrinsic enthalpies and entropies of activation extracted from experimental rate data for MFI, but extending these calculations to less confining zeolites has proven challenging, particularly for activation entropies. Herein, we report our efforts to develop a theoretical model for the cracking and dehydrogenation of n-butane occurring in a series of zeolites containing 10-ring channels and differing in cavity size (TON, FER, -SVR, MFI, MEL, STF, and MWW). Here, we combine a QM/MM approach to calculate intrinsic and apparent activation parameters, with thermal corrections to the apparent barriers obtained from configurational-bias Monte Carlo simulations, to account for configurational contributions due to global motions of the transition state. We obtain good agreement between theory and experiment for all activation parameters for central cracking in all zeolites. For terminal cracking and dehydrogenation, good agreement between theory and experiment is found only at the highest confinements. Experimental activation parameters, especially those for dehydrogenation, tend to increase with decreasing confinement. This trend is not captured by the theoretical calculations, such that deviations between theory and experiment increase as confinement decreases. We propose that, because transition states for dehydrogenation are later than those for cracking, relative movements between the fragments produced in the reaction become increasingly important in the less confining zeolites.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE Office of Science (SC); National Science Foundation (NSF)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1571082

Alternate ID(s):: OSTI ID: 1361159

Journal Information:: ACS Catalysis, Journal Name: ACS Catalysis Journal Issue: 4 Vol. 7; ISSN 2155-5435

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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