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

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

Journal Article · Fri Mar 17 00:00:00 EDT 2017 · ACS Catalysis

DOI:https://doi.org/10.1021/acscatal.6b03646· OSTI ID:1361159

Van der Mynsbrugge, Jeroen;

; Mallikarjun Sharada, Shaama;

; Van Speybroeck, Veronique;

;

Cite

Export

Save

Research Organization:: University of California, Berkeley, CA (United States)

Sponsoring Organization:: National Science Foundation (NSF)

OSTI ID:: 1361159

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

Country of Publication:: United States

Language:: English

References (73)

The Haag–Dessau mechanism of protolytic cracking of alkanes Kotrel, S.; Knözinger, H.; Gates, B. C. Microporous and Mesoporous Materials, Vol. 35-36 https://doi.org/10.1016/S1387-1811(99)00204-8	journal	April 2000
Mechanism of alkane dehydrogenation catalyzed by acidic zeolites: Ab initio transition path sampling Bučko, Tomáš; Benco, Lubomir; Dubay, Orest The Journal of Chemical Physics, Vol. 131, Issue 21 https://doi.org/10.1063/1.3265715	journal	December 2009
Entropy effects in hydrocarbon conversion reactions: free-energy integrations and transition-path sampling Bucko, T.; Hafner, J. Journal of Physics: Condensed Matter, Vol. 22, Issue 38 https://doi.org/10.1088/0953-8984/22/38/384201	journal	September 2010
Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study Bučko, Tomáš; Benco, Lubomir; Hafner, Jürgen Journal of Catalysis, Vol. 279, Issue 1 https://doi.org/10.1016/j.jcat.2011.01.022	journal	April 2011
Ab Initio Simulations Reveal that Reaction Dynamics Strongly Affect Product Selectivity for the Cracking of Alkanes over H-MFI Zimmerman, Paul M.; Tranca, Diana C.; Gomes, Joseph Journal of the American Chemical Society, Vol. 134, Issue 47 https://doi.org/10.1021/ja3089372	journal	November 2012
Kinetics of n -hexane cracking over ZSM-5 zeolites – Effect of crystal size on effectiveness factor and catalyst lifetime Konno, Hiroki; Okamura, Takuya; Kawahara, Takahito Chemical Engineering Journal, Vol. 207-208 https://doi.org/10.1016/j.cej.2012.06.157	journal	October 2012
Limitation of n-hexane and 3-methylpentane conversion over zeolite ZSM-5 by intracrystalline diffusion Voogd, P.; Van Bekkum, H. Applied Catalysis, Vol. 59, Issue 1 https://doi.org/10.1016/S0166-9834(00)82206-X	journal	March 1990
Transport and reactivity of hydrocarbon molecules in a shape-selective zeolite Haag, Werner O.; Lago, Rudolph M.; Weisz, Paul B. Faraday Discussions of the Chemical Society, Vol. 72 https://doi.org/10.1039/dc9817200317	journal	January 1981
Effects of Zeolite Structural Confinement on Adsorption Thermodynamics and Reaction Kinetics for Monomolecular Cracking and Dehydrogenation of n -Butane Janda, Amber; Vlaisavljevich, Bess; Lin, Li-Chiang Journal of the American Chemical Society, Vol. 138, Issue 14 https://doi.org/10.1021/jacs.5b11355	journal	March 2016
Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n -Alkanes on Brønsted Acid Sites in Zeolites Janda, Amber; Vlaisavljevich, Bess; Lin, Li-Chiang The Journal of Physical Chemistry C, Vol. 119, Issue 19 https://doi.org/10.1021/acs.jpcc.5b01715	journal	May 2015
Observation of a compensation relation for monomolecular alkane cracking by zeolites: the dominant role of reactant sorption van Bokhoven, Jeroen A.; Williams, Bryce A.; Ji, W. Journal of Catalysis, Vol. 224, Issue 1 https://doi.org/10.1016/j.jcat.2004.02.003	journal	May 2004
Catalytic Consequences of Spatial Constraints and Acid Site Location for Monomolecular Alkane Activation on Zeolites Gounder, Rajamani; Iglesia, Enrique Journal of the American Chemical Society, Vol. 131, Issue 5 https://doi.org/10.1021/ja808292c	journal	February 2009
Reactivity of Alkanes on Zeolites: A Computational Study of Propane Conversion Reactions Zheng, Xiaobo; Blowers, Paul The Journal of Physical Chemistry A, Vol. 109, Issue 47 https://doi.org/10.1021/jp054605z	journal	December 2005
The Roles of Entropy and Enthalpy in Stabilizing Ion-Pairs at Transition States in Zeolite Acid Catalysis Gounder, Rajamani; Iglesia, Enrique Accounts of Chemical Research, Vol. 45, Issue 2 https://doi.org/10.1021/ar200138n	journal	August 2011
Observation of a compensation relation for n-hexane adsorption in zeolites with different structures: implications for catalytic activity Ramachandran, C.; Williams, B.; Vanbokhoven, J. Journal of Catalysis, Vol. 233, Issue 1 https://doi.org/10.1016/j.jcat.2005.04.017	journal	July 2005
Monomolecular cracking of n-hexane on Y, MOR, and ZSM-5 zeolites Babitz, S. M.; Williams, B. A.; Miller, J. T. Applied Catalysis A: General, Vol. 179, Issue 1-2 https://doi.org/10.1016/S0926-860X(98)00301-9	journal	April 1999
Theoretical Simulation of n-Alkane Cracking on Zeolites Swisher, Joseph A.; Hansen, Niels; Maesen, Theo The Journal of Physical Chemistry C, Vol. 114, Issue 22 https://doi.org/10.1021/jp101262y	journal	May 2010
Insights into the Kinetics of Cracking and Dehydrogenation Reactions of Light Alkanes in H-MFI Mallikarjun Sharada, Shaama; Zimmerman, Paul M.; Bell, Alexis T. The Journal of Physical Chemistry C, Vol. 117, Issue 24 https://doi.org/10.1021/jp402506m	journal	June 2013
Selection and Validation of Charge and Lennard-Jones Parameters for QM/MM Simulations of Hydrocarbon Interactions with Zeolites Zimmerman, Paul M.; Head-Gordon, Martin; Bell, Alexis T. Journal of Chemical Theory and Computation, Vol. 7, Issue 6 https://doi.org/10.1021/ct2001655	journal	May 2011
Effect of the Zeolite Nanocavity on the Reaction Mechanism of n-Hexane Cracking: A Density Functional Theory Study Maihom, T.; Pantu, P.; Tachakritikul, C. The Journal of Physical Chemistry C, Vol. 114, Issue 17 https://doi.org/10.1021/jp911732p	journal	April 2010
Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5 Tranca, Diana C.; Hansen, Niels; Swisher, Joseph A. The Journal of Physical Chemistry C, Vol. 116, Issue 44 https://doi.org/10.1021/jp307558u	journal	October 2012
n -Butane Monomolecular Cracking on Acidic Zeolites: A Density Functional Study Ding, Bing-Jing; Huang, Shi-Ping; Wang, Wen-Chuan Chinese Journal of Chemistry, Vol. 26, Issue 7 https://doi.org/10.1002/cjoc.200890215	journal	July 2008
Ab Initio and Density Functional Study of the Activation Barrier for Ethane Cracking in Cluster Models of Zeolite H-ZSM-5 Zygmunt, S. A.; Curtiss, L. A.; Zapol, P. The Journal of Physical Chemistry B, Vol. 104, Issue 9 https://doi.org/10.1021/jp993194h	journal	February 2000
Quantum-chemical modeling of the hydrocarbon transformations in acid zeolite catalysts Frash, M. V.; van Santen, R. A. Topics in Catalysis, Vol. 9, Issue 3/4, p. 191-205 https://doi.org/10.1023/A:1019183110705	journal	January 1999
Mechanisms of Hydrocarbon Conversion in Zeolites: A Quantum Mechanical Study Rigby, A. M.; Kramer, G. J.; van Santen, R. A. Journal of Catalysis, Vol. 170, Issue 1 https://doi.org/10.1006/jcat.1997.1574	journal	August 1997
Quantumchemical study of the isobutane cracking on zeolites Kazansky, V. B.; Frash, M. V.; van Santen, R. A. Applied Catalysis A: General, Vol. 146, Issue 1 https://doi.org/10.1016/0926-860X(96)00060-9	journal	October 1996
Activation of C−H and C−C Bonds by an Acidic Zeolite: A Density Functional Study Blaszkowski, S. R.; Nascimento, M. A. C.; van Santen, R. A. The Journal of Physical Chemistry, Vol. 100, Issue 9 https://doi.org/10.1021/jp9523231	journal	January 1996
The mechanism of alkane activation over zeolite Brønsted acid sites. A density-functional study Collins, Simon J.; O'Malley, Patrick J. Chemical Physics Letters, Vol. 246, Issue 6 https://doi.org/10.1016/0009-2614(95)01149-3	journal	December 1995
A Theoretical Description for the Monomolecular Cracking of C-C Bonds over Acidic Zeolites Collins, S. J.; Omalley, P. J. Journal of Catalysis, Vol. 153, Issue 1 https://doi.org/10.1006/jcat.1995.1111	journal	April 1995
Ab initio calculations of free-energy reaction barriers Bucko, T. Journal of Physics: Condensed Matter, Vol. 20, Issue 6 https://doi.org/10.1088/0953-8984/20/6/064211	journal	January 2008
Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory Grimme, Stefan Chemistry - A European Journal, Vol. 18, Issue 32 https://doi.org/10.1002/chem.201200497	journal	July 2012
Effects of Si/Al Ratio on the Distribution of Framework Al and on the Rates of Alkane Monomolecular Cracking and Dehydrogenation in H-MFI Janda, Amber; Bell, Alexis T. Journal of the American Chemical Society, Vol. 135, Issue 51 https://doi.org/10.1021/ja4081937	journal	December 2013
The role of spatial constraints and entropy in the adsorption and transformation of hydrocarbons catalyzed by zeolites Bučko, Tomáš; Hafner, Jürgen Journal of Catalysis, Vol. 329 https://doi.org/10.1016/j.jcat.2015.04.015	journal	September 2015
Siting and Distribution of Framework Aluminium Atoms in Silicon-Rich Zeolites and Impact on Catalysis Dědeček, J.; Sobalík, Z.; Wichterlová, B. Catalysis Reviews, Vol. 54, Issue 2 https://doi.org/10.1080/01614940.2012.632662	journal	April 2012
Computational characterization of zeolite porous networks: an automated approach First, Eric L.; Gounaris, Chrysanthos E.; Wei, James Physical Chemistry Chemical Physics, Vol. 13, Issue 38 https://doi.org/10.1039/c1cp21731c	journal	January 2011
Aluminum Siting in the ZSM-22 and Theta-1 Zeolites Revisited: A QM/MM Study Sklenak, Stepan; Dědeček, Jiří; Li, Chengbin Collection of Czechoslovak Chemical Communications, Vol. 73, Issue 6-7 https://doi.org/10.1135/cccc20080909	journal	January 2008
Ordered silicon vacancies in the framework structure of the zeolite catalyst SSZ-74 Baerlocher, Christian; Xie, Dan; McCusker, Lynne B. Nature Materials, Vol. 7, Issue 8 https://doi.org/10.1038/nmat2228	journal	July 2008
Atomistic Simulations of Structural Defects and Water Occluded in SSZ-74 Zeolite Bushuev, Yuriy G.; Sastre, German The Journal of Physical Chemistry C, Vol. 113, Issue 25 https://doi.org/10.1021/jp9013306	journal	May 2009
Accurate Prediction of Hydrocarbon Interactions with Zeolites Utilizing Improved Exchange-Correlation Functionals and QM/MM Methods: Benchmark Calculations of Adsorption Enthalpies and Application to Ethene Methylation by Methanol Gomes, Joseph; Zimmerman, Paul M.; Head-Gordon, Martin The Journal of Physical Chemistry C, Vol. 116, Issue 29 https://doi.org/10.1021/jp303321s	journal	July 2012
First Principle Kinetic Studies of Zeolite-Catalyzed Methylation Reactions Van Speybroeck, Veronique; Van der Mynsbrugge, Jeroen; Vandichel, Matthias Journal of the American Chemical Society, Vol. 133, Issue 4 https://doi.org/10.1021/ja1073992	journal	February 2011
Efficient Approach for the Computational Study of Alcohol and Nitrile Adsorption in H-ZSM-5 Van der Mynsbrugge, Jeroen; Hemelsoet, Karen; Vandichel, Matthias The Journal of Physical Chemistry C, Vol. 116, Issue 9 https://doi.org/10.1021/jp2123828	journal	February 2012
Methylation of benzene by methanol: Single-site kinetics over H-ZSM-5 and H-beta zeolite catalysts Van der Mynsbrugge, Jeroen; Visur, Melina; Olsbye, Unni Journal of Catalysis, Vol. 292 https://doi.org/10.1016/j.jcat.2012.05.015	journal	August 2012
Synthesis and structure of synthetic zeolite ZSM-11 Kokotailo, G. T.; Chu, P.; Lawton, S. L. Nature, Vol. 275, Issue 5676 https://doi.org/10.1038/275119a0	journal	September 1978
Guest/Host Relationships in the Synthesis of the Novel Cage-Based Zeolites SSZ-35, SSZ-36, and SSZ-39 Wagner, Paul; Nakagawa, Yumi; Lee, Greg S. Journal of the American Chemical Society, Vol. 122, Issue 2 https://doi.org/10.1021/ja990722u	journal	December 1999
MCM-22: A Molecular Sieve with Two Independent Multidimensional Channel Systems Leonowicz, M. E.; Lawton, J. A.; Lawton, S. L. Science, Vol. 264, Issue 5167, p. 1910-1913 https://doi.org/10.1126/science.264.5167.1910	journal	June 1994
DFT studies on the location and acid strength of Brönsted acid sites in MCM-22 zeolite Zhou, Danhong; Bao, Ying; Yang, Mingmei Journal of Molecular Catalysis A: Chemical, Vol. 244, Issue 1-2 https://doi.org/10.1016/j.molcata.2005.08.034	journal	February 2006
A DFT study on the distributions of Al and Brönsted acid sites in zeolite MCM-22 Li, Yan; Guo, Wenping; Fan, Weibin Journal of Molecular Catalysis A: Chemical, Vol. 338, Issue 1-2 https://doi.org/10.1016/j.molcata.2011.01.018	journal	March 2011
Improved Force-Field Parameters for QM/MM Simulations of the Energies of Adsorption for Molecules in Zeolites and a Free Rotor Correction to the Rigid Rotor Harmonic Oscillator Model for Adsorption Enthalpies Li, Yi-Pei; Gomes, Joseph; Mallikarjun Sharada, Shaama The Journal of Physical Chemistry C, Vol. 119, Issue 4 https://doi.org/10.1021/jp509921r	journal	January 2015
ZEOBUILDER: A GUI Toolkit for the Construction of Complex Molecular Structures on the Nanoscale with Building Blocks Verstraelen, T.; Van Speybroeck, V.; Waroquier, M. Journal of Chemical Information and Modeling, Vol. 48, Issue 7 https://doi.org/10.1021/ci8000748	journal	June 2008
Systematic optimization of long-range corrected hybrid density functionals Chai, Jeng-Da; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 128, Issue 8 https://doi.org/10.1063/1.2834918	journal	February 2008
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections Chai, Jeng-Da; Head-Gordon, Martin Physical Chemistry Chemical Physics, Vol. 10, Issue 44 https://doi.org/10.1039/b810189b	journal	January 2008
All-atom empirical force field for nucleic acids: I. Parameter optimization based on small molecule and condensed phase macromolecular target data Foloppe, Nicolas; MacKerell, Jr., Alexander D. Journal of Computational Chemistry, Vol. 21, Issue 2 https://doi.org/10.1002/(SICI)1096-987X(20000130)21:2<86::AID-JCC2>3.0.CO;2-G	journal	January 2000
Combined ab initio/empirical approach for optimization of Lennard–Jones parameters Yin, Daxu; MacKerell Jr., Alexander D. Journal of Computational Chemistry, Vol. 19, Issue 3, p. 334-348 https://doi.org/10.1002/(SICI)1096-987X(199802)19:3<334::AID-JCC7>3.3.CO;2-D	journal	December 1998
CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields Vanommeslaeghe, K.; Hatcher, E.; Acharya, C. Journal of Computational Chemistry https://doi.org/10.1002/jcc.21367	journal	January 2009
Efficient exploration of reaction paths via a freezing string method Behn, Andrew; Zimmerman, Paul M.; Bell, Alexis T. The Journal of Chemical Physics, Vol. 135, Issue 22 https://doi.org/10.1063/1.3664901	journal	December 2011
An algorithm for the location of transition states Baker, Jon Journal of Computational Chemistry, Vol. 7, Issue 4 https://doi.org/10.1002/jcc.540070402	journal	August 1986
Physisorption and chemisorption of alkanes and alkenes in H-FAU: a combined ab initio–statistical thermodynamics study De Moor, Bart A.; Reyniers, Marie-Françoise; Marin, Guy B. Physical Chemistry Chemical Physics, Vol. 11, Issue 16 https://doi.org/10.1039/b819435c	journal	January 2009
Adsorption of C2−C8 n -Alkanes in Zeolites De Moor, Bart A.; Reyniers, Marie-Françoise; Gobin, Oliver C. The Journal of Physical Chemistry C, Vol. 115, Issue 4 https://doi.org/10.1021/jp106536m	journal	September 2010
Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies De Moor, Bart A.; Ghysels, An; Reyniers, Marie-Françoise Journal of Chemical Theory and Computation, Vol. 7, Issue 4 https://doi.org/10.1021/ct1005505	journal	March 2011
Vibrational modes in partially optimized molecular systems Ghysels, A.; Van Neck, D.; Van Speybroeck, V. The Journal of Chemical Physics, Vol. 126, Issue 22 https://doi.org/10.1063/1.2737444	journal	June 2007
TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics Ghysels, An; Verstraelen, Toon; Hemelsoet, Karen Journal of Chemical Information and Modeling, Vol. 50, Issue 9 https://doi.org/10.1021/ci100099g	journal	August 2010
Effects of Pore and Cage Topology on the Thermodynamics of n -Alkane Adsorption at Brønsted Protons in Zeolites at High Temperature Janda, Amber; Vlaisavljevich, Bess; Smit, Berend The Journal of Physical Chemistry C, Vol. 121, Issue 3 https://doi.org/10.1021/acs.jpcc.6b09703	journal	January 2017
Reaction Dynamics of Zeolite-Catalyzed Alkene Methylation by Methanol Gomes, Joseph; Head-Gordon, Martin; Bell, Alexis T. The Journal of Physical Chemistry C, Vol. 118, Issue 37 https://doi.org/10.1021/jp502804q	journal	September 2014
Escaping free-energy minima Laio, A.; Parrinello, M. Proceedings of the National Academy of Sciences, Vol. 99, Issue 20 https://doi.org/10.1073/pnas.202427399	journal	September 2002
A Recipe for the Computation of the Free Energy Barrier and the Lowest Free Energy Path of Concerted Reactions ^† Ensing, Bernd; Laio, Alessandro; Parrinello, Michele The Journal of Physical Chemistry B, Vol. 109, Issue 14 https://doi.org/10.1021/jp045571i	journal	April 2005
T RANSITION P ATH S AMPLING : Throwing Ropes Over Rough Mountain Passes, in the Dark Bolhuis, Peter G.; Chandler, David; Dellago, Christoph Annual Review of Physical Chemistry, Vol. 53, Issue 1 https://doi.org/10.1146/annurev.physchem.53.082301.113146	journal	October 2002
Molecular Dynamics Kinetic Study on the Zeolite-Catalyzed Benzene Methylation in ZSM-5 Moors, Samuel L. C.; De Wispelaere, Kristof; Van der Mynsbrugge, Jeroen ACS Catalysis, Vol. 3, Issue 11 https://doi.org/10.1021/cs400706e	journal	October 2013
Insight into the Formation and Reactivity of Framework-Bound Methoxide Species in H-ZSM-5 from Static and Dynamic Molecular Simulations Van der Mynsbrugge, Jeroen; Moors, Samuel L. C.; De Wispelaere, Kristof ChemCatChem, Vol. 6, Issue 7 https://doi.org/10.1002/cctc.201402146	journal	June 2014
Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics De Wispelaere, Kristof; Ensing, Bernd; Ghysels, An Chemistry - A European Journal, Vol. 21, Issue 26 https://doi.org/10.1002/chem.201500473	journal	May 2015
First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study Van Speybroeck, Veronique; De Wispelaere, Kristof; Van der Mynsbrugge, Jeroen Chem. Soc. Rev., Vol. 43, Issue 21 https://doi.org/10.1039/C4CS00146J	journal	January 2014
Advances in theory and their application within the field of zeolite chemistry Van Speybroeck, Veronique; Hemelsoet, Karen; Joos, Lennart Chemical Society Reviews, Vol. 44, Issue 20 https://doi.org/10.1039/C5CS00029G	journal	January 2015
On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K Hajek, J.; Van der Mynsbrugge, J.; De Wispelaere, K. Journal of Catalysis, Vol. 340 https://doi.org/10.1016/j.jcat.2016.05.018	journal	August 2016
Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5 Cnudde, P.; De Wispelaere, K.; Van der Mynsbrugge, J. Journal of Catalysis, Vol. 345 https://doi.org/10.1016/j.jcat.2016.11.010	journal	January 2017

Cited By (7)

Aromatization of n-Butane and i-Butane over PtSnK/ZSM-5 Catalysts: Influence of SiO2/Al2O3 Ratio Yang, Kang; Yin, Yanbo; Lai, Shengsong Catalysis Letters, Vol. 148, Issue 11 https://doi.org/10.1007/s10562-018-2548-4	journal	September 2018
Kinetic Modeling of Catalytic Olefin Cracking and Methanol-to-Olefins (MTO) over Zeolites: A Review Standl, Sebastian; Hinrichsen, Olaf Catalysts, Vol. 8, Issue 12 https://doi.org/10.3390/catal8120626	journal	December 2018
Response to “Impact of Zeolite Structure on Entropic–Enthalpic Contributions to Alkane Monomolecular Cracking: An IR Operando Study” Janda, Amber; Lin, Li‐Chiang; Vlaisavljevich, Bess Chemistry – A European Journal, Vol. 25, Issue 29 https://doi.org/10.1002/chem.201801785	journal	May 2019
Towards operando computational modeling in heterogeneous catalysis Grajciar, Lukáš; Heard, Christopher J.; Bondarenko, Anton A. Chemical Society Reviews, Vol. 47, Issue 22 https://doi.org/10.1039/c8cs00398j	journal	January 2018
Impact of Zeolite Structure on Entropic-Enthalpic Contributions to Alkane Monomolecular Cracking: An IR Operando Study Kadam, Shashikant A.; Li, Haoguang; Wormsbecher, Richard F. Chemistry - A European Journal, Vol. 24, Issue 21 https://doi.org/10.1002/chem.201800793	journal	March 2018
The Nature and Catalytic Function of Cation Sites in Zeolites: a Computational Perspective Li, Guanna; Pidko, Evgeny A. ChemCatChem, Vol. 11, Issue 1 https://doi.org/10.1002/cctc.201801493	journal	October 2018
How Chain Length and Branching Influence the Alkene Cracking Reactivity on H-ZSM-5 Cnudde, Pieter; De Wispelaere, Kristof; Vanduyfhuys, Louis ACS Catalysis, Vol. 8, Issue 10 https://doi.org/10.1021/acscatal.8b01779	journal	September 2018

Similar Records

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 00:00:00 EST 2017 · ACS Catalysis · OSTI ID:1361159

Van der Mynsbrugge, Jeroen; Janda, Amber; Mallikarjun Sharada, Shaama; +4 more

First-Principles Study of n-Butane Monomolecular Cracking and Dehydrogenation on Two-Dimensional-Zeolite Model Systems: Reaction Mechanisms and Effects of Spatial Confinement

Journal Article · Fri Jul 07 00:00:00 EDT 2023 · Journal of Physical Chemistry. C · OSTI ID:1361159

Wang, Mengen; Boscoboinik, Jorge Anibal; Lu, Deyu

Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory

Journal Article · Fri Feb 16 00:00:00 EST 2018 · ChemPhysChem · OSTI ID:1361159

Van der Mynsbrugge, Jeroen; Janda, Amber; Lin, Li-Chiang; +3 more

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

Citation Formats

References (73)

Cited By (7)

Similar Records

Related Subjects