Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory
Abstract
Acidic zeolites are effective catalysts for the cracking of large hydrocarbon molecules into lower molecular weight products required for transportation fuels. However, the ways in which the zeolite structure affects the catalytic activity at Brønsted protons are not fully understood. One way to characterize the influence of the zeolite structure on the catalysis is to study alkane cracking and dehydrogenation at very low conversion, conditions for which the kinetics are well defined. To understand the effects of zeolite structure on the measured rate coefficient (kapp), it is necessary to identify the equilibrium constant for adsorption into the reactant state (Kads-H+) and the intrinsic rate coefficient of the reaction (kint) at reaction temperatures, since kapp is proportional to the product of Kads-H+ and kint. We show that Kads-H+ cannot be calculated from experimental adsorption data collected near ambient temperature, but can, however, be estimated accurately from configurational-bias Monte Carlo (CBMC) simulations. Finally, using monomolecular cracking and dehydrogenation of C3–C6 alkanes as an example, we review recent efforts aimed at elucidating the influence of the acid site location and the zeolite framework structure on the observed values of kapp and its components, Kads-H+ and kint.
- Authors:
-
[1];
[2];
[3];
[4];
[5];
[6]
- Univ. of California, Berkeley, CA (United States). Dept. of Chemical and Biomolecular Engineering; Ghent Univ., Zwijnaarde (Belgium). Center for Molecular Modeling
- Univ. of California, Berkeley, CA (United States). Dept. of Chemical and Biomolecular Engineering; Stanford Univ., CA (United States). Dept. of Chemical Engineering
- Ohio State Univ., Columbus, OH (United States). William G. Lowrie Dept. of Chemical and Biomolecular Engineering
- Ghent Univ., Zwijnaarde (Belgium). Center for Molecular Modeling
- Univ. of California, Berkeley, CA (United States). Dept. of Chemistry
- Univ. of California, Berkeley, CA (United States). Dept. of Chemical and Biomolecular Engineering
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1571097
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ChemPhysChem
- Additional Journal Information:
- Journal Volume: 19; Journal Issue: 4; Journal ID: ISSN 1439-4235
- Publisher:
- ChemPubSoc Europe
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; activation enthalpy; activiation entropy; adsorption; confinement; zeolites
Citation Formats
Van der Mynsbrugge, Jeroen, Janda, Amber, Lin, Li-Chiang, Van Speybroeck, Veronique, Head-Gordon, Martin, and Bell, Alexis T. Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory. United States: N. p., 2017.
Web. doi:10.1002/cphc.201701084.
Van der Mynsbrugge, Jeroen, Janda, Amber, Lin, Li-Chiang, Van Speybroeck, Veronique, Head-Gordon, Martin, & Bell, Alexis T. Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory. United States. https://doi.org/10.1002/cphc.201701084
Van der Mynsbrugge, Jeroen, Janda, Amber, Lin, Li-Chiang, Van Speybroeck, Veronique, Head-Gordon, Martin, and Bell, Alexis T. Thu .
"Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory". United States. https://doi.org/10.1002/cphc.201701084. https://www.osti.gov/servlets/purl/1571097.
@article{osti_1571097,
title = {Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory},
author = {Van der Mynsbrugge, Jeroen and Janda, Amber and Lin, Li-Chiang and Van Speybroeck, Veronique and Head-Gordon, Martin and Bell, Alexis T.},
abstractNote = {Acidic zeolites are effective catalysts for the cracking of large hydrocarbon molecules into lower molecular weight products required for transportation fuels. However, the ways in which the zeolite structure affects the catalytic activity at Brønsted protons are not fully understood. One way to characterize the influence of the zeolite structure on the catalysis is to study alkane cracking and dehydrogenation at very low conversion, conditions for which the kinetics are well defined. To understand the effects of zeolite structure on the measured rate coefficient (kapp), it is necessary to identify the equilibrium constant for adsorption into the reactant state (Kads-H+) and the intrinsic rate coefficient of the reaction (kint) at reaction temperatures, since kapp is proportional to the product of Kads-H+ and kint. We show that Kads-H+ cannot be calculated from experimental adsorption data collected near ambient temperature, but can, however, be estimated accurately from configurational-bias Monte Carlo (CBMC) simulations. Finally, using monomolecular cracking and dehydrogenation of C3–C6 alkanes as an example, we review recent efforts aimed at elucidating the influence of the acid site location and the zeolite framework structure on the observed values of kapp and its components, Kads-H+ and kint.},
doi = {10.1002/cphc.201701084},
journal = {ChemPhysChem},
number = 4,
volume = 19,
place = {United States},
year = {Thu Dec 14 00:00:00 EST 2017},
month = {Thu Dec 14 00:00:00 EST 2017}
}
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Works referenced in this record:
Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies
journal, March 2011
- De Moor, Bart A.; Ghysels, An; Reyniers, Marie-Françoise
- Journal of Chemical Theory and Computation, Vol. 7, Issue 4
Systematic optimization of long-range corrected hybrid density functionals
journal, February 2008
- Chai, Jeng-Da; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 128, Issue 8
Aluminium siting in the ZSM-5 framework by combination of high resolution 27Al NMR and DFT/MM calculations
journal, January 2009
- Sklenak, Stepan; Dědeček, Jiří; Li, Chengbin
- Phys. Chem. Chem. Phys., Vol. 11, Issue 8
Brønsted Acid Site and Pore Controlled Siting of Alkane Sorption in Acidic Molecular Sieves
journal, July 1997
- Eder, F.; Stockenhuber, M.; Lercher, J. A.
- The Journal of Physical Chemistry B, Vol. 101, Issue 27
Co2+ ion siting in pentasil-containing zeolites, part 3.
journal, April 2000
- Dědeček, J.; Kaucký, D.; Wichterlová, B.
- Microporous and Mesoporous Materials, Vol. 35-36
Mechanism of alkane dehydrogenation catalyzed by acidic zeolites: Ab initio transition path sampling
journal, December 2009
- Bučko, Tomáš; Benco, Lubomir; Dubay, Orest
- The Journal of Chemical Physics, Vol. 131, Issue 21
n -Butane Monomolecular Cracking on Acidic Zeolites: A Density Functional Study
journal, July 2008
- Ding, Bing-Jing; Huang, Shi-Ping; Wang, Wen-Chuan
- Chinese Journal of Chemistry, Vol. 26, Issue 7
Physisorption and chemisorption of alkanes and alkenes in H-FAU: a combined ab initio–statistical thermodynamics study
journal, January 2009
- De Moor, Bart A.; Reyniers, Marie-Françoise; Marin, Guy B.
- Physical Chemistry Chemical Physics, Vol. 11, Issue 16
T RANSITION P ATH S AMPLING : Throwing Ropes Over Rough Mountain Passes, in the Dark
journal, October 2002
- Bolhuis, Peter G.; Chandler, David; Dellago, Christoph
- Annual Review of Physical Chemistry, Vol. 53, Issue 1
The Strength of Brønsted Acid Sites in Microporous Aluminosilicates
journal, August 2015
- Jones, Andrew J.; Iglesia, Enrique
- ACS Catalysis, Vol. 5, Issue 10
Effects of Si/Al Ratio on the Distribution of Framework Al and on the Rates of Alkane Monomolecular Cracking and Dehydrogenation in H-MFI
journal, December 2013
- Janda, Amber; Bell, Alexis T.
- Journal of the American Chemical Society, Vol. 135, Issue 51
Entropy considerations in monomolecular cracking of alkanes on acidic zeolites
journal, January 2008
- Bhan, A.; Gounder, R.; Macht, J.
- Journal of Catalysis, Vol. 253, Issue 1
Aluminum Siting in Silicon-Rich Zeolite Frameworks: A Combined High-Resolution27Al NMR Spectroscopy and Quantum Mechanics / Molecular Mechanics Study of ZSM-5
journal, September 2007
- Sklenak, Stepan; Dědeček, Jiří; Li, Chengbin
- Angewandte Chemie International Edition, Vol. 46, Issue 38
Toward the Balance between the Reductionist and Systems Approaches in Computational Catalysis: Model versus Method Accuracy for the Description of Catalytic Systems
journal, May 2017
- Pidko, Evgeny A.
- ACS Catalysis, Vol. 7, Issue 7
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
journal, April 2005
- VandeVondele, Joost; Krack, Matthias; Mohamed, Fawzi
- Computer Physics Communications, Vol. 167, Issue 2
Siting and Distribution of Framework Aluminium Atoms in Silicon-Rich Zeolites and Impact on Catalysis
journal, April 2012
- Dědeček, J.; Sobalík, Z.; Wichterlová, B.
- Catalysis Reviews, Vol. 54, Issue 2
Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation of n -Butane in Brønsted Acidic Zeolites
journal, March 2017
- Van der Mynsbrugge, Jeroen; Janda, Amber; Mallikarjun Sharada, Shaama
- ACS Catalysis, Vol. 7, Issue 4
Advances in theory and their application within the field of zeolite chemistry
journal, January 2015
- Van Speybroeck, Veronique; Hemelsoet, Karen; Joos, Lennart
- Chemical Society Reviews, Vol. 44, Issue 20
The monoclinic framework structure of zeolite H-ZSM-5. Comparison with the orthorhombic framework of as-synthesized ZSM-5
journal, April 1990
- van Koningsveld, H.; Jansen, J. C.; van Bekkum, H.
- Zeolites, Vol. 10, Issue 4, p. 235-242
Molecular Dynamics Kinetic Study on the Zeolite-Catalyzed Benzene Methylation in ZSM-5
journal, October 2013
- Moors, Samuel L. C.; De Wispelaere, Kristof; Van der Mynsbrugge, Jeroen
- ACS Catalysis, Vol. 3, Issue 11
Specificity of Sites within Eight-Membered Ring Zeolite Channels for Carbonylation of Methyls to Acetyls
journal, April 2007
- Bhan, Aditya; Allian, Ayman D.; Sunley, Glenn J.
- Journal of the American Chemical Society, Vol. 129, Issue 16
Theoretical Simulation of n-Alkane Cracking on Zeolites
journal, May 2010
- Swisher, Joseph A.; Hansen, Niels; Maesen, Theo
- The Journal of Physical Chemistry C, Vol. 114, Issue 22
Intrinsic Catalytic Cracking Activity of Hexane over H−ZSM-5, H−β and H−Y Zeolites
journal, February 1999
- Kotrel, S.; Rosynek, M. P.; Lunsford, J. H.
- The Journal of Physical Chemistry B, Vol. 103, Issue 5
Monomolecular cracking of n-hexane on Y, MOR, and ZSM-5 zeolites
journal, April 1999
- Babitz, S. M.; Williams, B. A.; Miller, J. T.
- Applied Catalysis A: General, Vol. 179, Issue 1-2
Al distribution in ZSM-5 zeolites: an experimental study
journal, January 2001
- Dědeček, J.; Kaucký, D.; Wichterlová, B.
- Chemical Communications, Issue 11
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
journal, January 2008
- Chai, Jeng-Da; Head-Gordon, Martin
- Physical Chemistry Chemical Physics, Vol. 10, Issue 44
Siting and Distribution of the Co Ions in Beta Zeolite: A UV–Vis–NIR and FTIR Study
journal, October 2002
- Dedecek, J.
- Journal of Catalysis, Vol. 211, Issue 1
Treating dispersion effects in extended systems by hybrid MP2:DFT calculations—protonation of isobutene in zeolite ferrierite
journal, January 2006
- Tuma, Christian; Sauer, Joachim
- Phys. Chem. Chem. Phys., Vol. 8, Issue 34
Catalytic cracking of hydrocarbons over modified ZSM-5 zeolites to produce light olefins: A review
journal, May 2011
- Rahimi, Nazi; Karimzadeh, Ramin
- Applied Catalysis A: General, Vol. 398, Issue 1-2
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
journal, January 2015
- Li, Yi-Pei; Gomes, Joseph; Mallikarjun Sharada, Shaama
- The Journal of Physical Chemistry C, Vol. 119, Issue 4
Catalytic Consequences of Spatial Constraints and Acid Site Location for Monomolecular Alkane Activation on Zeolites
journal, February 2009
- Gounder, Rajamani; Iglesia, Enrique
- Journal of the American Chemical Society, Vol. 131, Issue 5
The role of spatial constraints and entropy in the adsorption and transformation of hydrocarbons catalyzed by zeolites
journal, September 2015
- Bučko, Tomáš; Hafner, Jürgen
- Journal of Catalysis, Vol. 329
Zeolite acidity dependence on structure and chemical environment. Correlations with catalysis
journal, April 1987
- Barthomeuf, D.
- Materials Chemistry and Physics, Vol. 17, Issue 1-2
Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics
journal, June 2003
- Iannuzzi, Marcella; Laio, Alessandro; Parrinello, Michele
- Physical Review Letters, Vol. 90, Issue 23
Shape-Selective Catalysis in Zeolites
book, January 1999
- Weitkamp, Jens; Ernst, Stefan; Puppe, Lothar
- Catalysis and Zeolites
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
journal, July 2012
- Gomes, Joseph; Zimmerman, Paul M.; Head-Gordon, Martin
- The Journal of Physical Chemistry C, Vol. 116, Issue 29
Effects of Zeolite Structural Confinement on Adsorption Thermodynamics and Reaction Kinetics for Monomolecular Cracking and Dehydrogenation of n -Butane
journal, March 2016
- Janda, Amber; Vlaisavljevich, Bess; Lin, Li-Chiang
- Journal of the American Chemical Society, Vol. 138, Issue 14
Catalytic activity of Brønsted acid sites in zeolites: Intrinsic activity, rate-limiting step, and influence of the local structure of the acid sites
journal, December 2006
- Xu, B.; Sievers, C.; Hong, S.
- Journal of Catalysis, Vol. 244, Issue 2
Confinement effects in the adsorption of simple bases by zeolites
journal, April 2000
- Derouane, Eric G.; Chang, Clarence D.
- Microporous and Mesoporous Materials, Vol. 35-36
Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules
journal, May 2016
- Li, Yi-Pei; Bell, Alexis T.; Head-Gordon, Martin
- Journal of Chemical Theory and Computation, Vol. 12, Issue 6
Steaming of Zeolite BEA and Its Effect on Acidity: A Comparative NMR and IR Spectroscopic Study
journal, April 2011
- Maier, Sarah M.; Jentys, Andreas; Lercher, Johannes A.
- The Journal of Physical Chemistry C, Vol. 115, Issue 16
Monomolecular Conversion of Light Alkanes over H-ZSM-5
journal, December 1995
- Narbeshuber, T. F.; Vinek, H.; Lercher, J. A.
- Journal of Catalysis, Vol. 157, Issue 2
Quantum Mechanical Modeling of Catalytic Processes
journal, July 2011
- Bell, Alexis T.; Head-Gordon, Martin
- Annual Review of Chemical and Biomolecular Engineering, Vol. 2, Issue 1
The Roles of Entropy and Enthalpy in Stabilizing Ion-Pairs at Transition States in Zeolite Acid Catalysis
journal, August 2011
- Gounder, Rajamani; Iglesia, Enrique
- Accounts of Chemical Research, Vol. 45, Issue 2
The catalytic diversity of zeolites: confinement and solvation effects within voids of molecular dimensions
journal, January 2013
- Gounder, Rajamani; Iglesia, Enrique
- Chemical Communications, Vol. 49, Issue 34
Chemical and physical properties of the ZSM-5 substitutional series
journal, February 1980
- Olson, D.
- Journal of Catalysis, Vol. 61, Issue 2
Calculating free energies using average force
journal, November 2001
- Darve, Eric; Pohorille, Andrew
- The Journal of Chemical Physics, Vol. 115, Issue 20
The Haag–Dessau mechanism of protolytic cracking of alkanes
journal, April 2000
- Kotrel, S.; Knözinger, H.; Gates, B. C.
- Microporous and Mesoporous Materials, Vol. 35-36
Insight into the Formation and Reactivity of Framework-Bound Methoxide Species in H-ZSM-5 from Static and Dynamic Molecular Simulations
journal, June 2014
- Van der Mynsbrugge, Jeroen; Moors, Samuel L. C.; De Wispelaere, Kristof
- ChemCatChem, Vol. 6, Issue 7
Modelling the adsorption of short alkanes in protonated chabazite: The impact of dispersion forces and temperature
journal, January 2013
- Göltl, Florian; Hafner, Jürgen
- Microporous and Mesoporous Materials, Vol. 166
Cartesian formulation of the mobile block Hessian approach to vibrational analysis in partially optimized systems
journal, October 2007
- Ghysels, A.; Van Neck, D.; Waroquier, M.
- The Journal of Chemical Physics, Vol. 127, Issue 16
Observation of a compensation relation for n-hexane adsorption in zeolites with different structures: implications for catalytic activity
journal, July 2005
- Ramachandran, C.; Williams, B.; Vanbokhoven, J.
- Journal of Catalysis, Vol. 233, Issue 1
The Acidity of Zeolites: Concepts, Measurements and Relation to Catalysis: A Review on Experimental and Theoretical Methods for the Study of Zeolite Acidity
journal, October 2013
- Derouane, E. G.; Védrine, J. C.; Pinto, R. Ramos
- Catalysis Reviews, Vol. 55, Issue 4
Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n -Alkanes on Brønsted Acid Sites in Zeolites
journal, May 2015
- Janda, Amber; Vlaisavljevich, Bess; Lin, Li-Chiang
- The Journal of Physical Chemistry C, Vol. 119, Issue 19
Limitation of n-hexane and 3-methylpentane conversion over zeolite ZSM-5 by intracrystalline diffusion
journal, March 1990
- Voogd, P.; Van Bekkum, H.
- Applied Catalysis, Vol. 59, Issue 1
Kinetics of n -hexane cracking over ZSM-5 zeolites – Effect of crystal size on effectiveness factor and catalyst lifetime
journal, October 2012
- Konno, Hiroki; Okamura, Takuya; Kawahara, Takahito
- Chemical Engineering Journal, Vol. 207-208
Monomolecular Cracking Rates of Light Alkanes over Zeolites Determined by IR Operando Spectroscopy
journal, June 2016
- Li, Haoguang; Kadam, Shashikant A.; Vimont, Alexandre
- ACS Catalysis, Vol. 6, Issue 7
A Recipe for the Computation of the Free Energy Barrier and the Lowest Free Energy Path of Concerted Reactions †
journal, April 2005
- Ensing, Bernd; Laio, Alessandro; Parrinello, Michele
- The Journal of Physical Chemistry B, Vol. 109, Issue 14
Alkane sorption in molecular sieves: The contribution of ordering, intermolecular interactions, and sorption on Brønsted acid sites
journal, January 1997
- Eder, Florian; Lercher, Johannes A.
- Zeolites, Vol. 18, Issue 1
An ab initio study of ethane conversion reactions on zeolites using the complete basis set composite energy method
journal, March 2005
- Zheng, Xiaobo; Blowers, Paul
- Journal of Molecular Catalysis A: Chemical, Vol. 229, Issue 1-2
Observation of a compensation relation for monomolecular alkane cracking by zeolites: the dominant role of reactant sorption
journal, May 2004
- van Bokhoven, Jeroen A.; Williams, Bryce A.; Ji, W.
- Journal of Catalysis, Vol. 224, Issue 1
Synthesis of ZSM-5 Zeolites with Defined Distribution of Al Atoms in the Framework and Multinuclear MAS NMR Analysis of the Control of Al Distribution
journal, August 2012
- Dedecek, Jiri; Balgová, Vendula; Pashkova, Veronika
- Chemistry of Materials, Vol. 24, Issue 16
Ab Initio Simulations Reveal that Reaction Dynamics Strongly Affect Product Selectivity for the Cracking of Alkanes over H-MFI
journal, November 2012
- Zimmerman, Paul M.; Tranca, Diana C.; Gomes, Joseph
- Journal of the American Chemical Society, Vol. 134, Issue 47
Tracing the minimum-energy path on the free-energy surface
journal, August 2005
- Fleurat-Lessard, Paul; Ziegler, Tom
- The Journal of Chemical Physics, Vol. 123, Issue 8
Effect of Temperature on the Adsorption of Short Alkanes in the Zeolite SSZ-13—Adapting Adsorption Isotherms to Microporous Materials
journal, May 2014
- Jiang, Tao; Göltl, Florian; Bulo, Rosa E.
- ACS Catalysis, Vol. 4, Issue 7
Crystal Structure of Dehydrated CsZSM-5 (5.8Al): Evidence for Nonrandom Aluminum Distribution †
journal, May 2000
- Olson, David H.; Khosrovani, Nazy; Peters, Alan W.
- The Journal of Physical Chemistry B, Vol. 104, Issue 20
TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics
journal, August 2010
- Ghysels, An; Verstraelen, Toon; Hemelsoet, Karen
- Journal of Chemical Information and Modeling, Vol. 50, Issue 9
Quantitatively Probing the Al Distribution in Zeolites
journal, May 2014
- Vjunov, Aleksei; Fulton, John L.; Huthwelker, Thomas
- Journal of the American Chemical Society, Vol. 136, Issue 23
Reaction Dynamics of Zeolite-Catalyzed Alkene Methylation by Methanol
journal, September 2014
- Gomes, Joseph; Head-Gordon, Martin; Bell, Alexis T.
- The Journal of Physical Chemistry C, Vol. 118, Issue 37
Detailed Determination of the Tl + Positions in Zeolite Tl−ZSM-5. Single-Crystal Structures of Fully Dehydrated Tl−ZSM-5 and H−ZSM-5 (MFI, Si/Al = 29). Additional Evidence for a Nonrandom Distribution of Framework Aluminum
journal, October 2009
- Heo, Nam Ho; Kim, Cheol Woong; Kwon, Hyeok Jeong
- The Journal of Physical Chemistry C, Vol. 113, Issue 46
Nonequilibrium Equality for Free Energy Differences
journal, April 1997
- Jarzynski, C.
- Physical Review Letters, Vol. 78, Issue 14
Effects of Pore and Cage Topology on the Thermodynamics of n -Alkane Adsorption at Brønsted Protons in Zeolites at High Temperature
journal, January 2017
- Janda, Amber; Vlaisavljevich, Bess; Smit, Berend
- The Journal of Physical Chemistry C, Vol. 121, Issue 3
Transport and reactivity of hydrocarbon molecules in a shape-selective zeolite
journal, January 1981
- Haag, Werner O.; Lago, Rudolph M.; Weisz, Paul B.
- Faraday Discussions of the Chemical Society, Vol. 72
The active site of acidic aluminosilicate catalysts
journal, June 1984
- Haag, W. O.; Lago, R. M.; Weisz, P. B.
- Nature, Vol. 309, Issue 5969
Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics
journal, May 2015
- De Wispelaere, Kristof; Ensing, Bernd; Ghysels, An
- Chemistry - A European Journal, Vol. 21, Issue 26
Reactivity of Alkanes on Zeolites: A Computational Study of Propane Conversion Reactions
journal, December 2005
- Zheng, Xiaobo; Blowers, Paul
- The Journal of Physical Chemistry A, Vol. 109, Issue 47
Acid strength and aluminum site reactivity of Y zeolites
journal, June 1974
- Dempsey, E.
- Journal of Catalysis, Vol. 33, Issue 3
Impact of Zeolites on the Petroleum and Petrochemical Industry
journal, May 2009
- Vermeiren, W.; Gilson, J. -P.
- Topics in Catalysis, Vol. 52, Issue 9
Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5
journal, January 2017
- Cnudde, P.; De Wispelaere, K.; Van der Mynsbrugge, J.
- Journal of Catalysis, Vol. 345
Accurate Adsorption Thermodynamics of Small Alkanes in Zeolites. Ab initio Theory and Experiment for H-Chabazite
journal, March 2015
- Piccini, GiovanniMaria; Alessio, Maristella; Sauer, Joachim
- The Journal of Physical Chemistry C, Vol. 119, Issue 11
Aluminum Siting in Silicon-Rich Zeolite Frameworks: A Combined High-Resolution27Al NMR Spectroscopy and Quantum Mechanics / Molecular Mechanics Study of ZSM-5
journal, September 2007
- Sklenak, Stepan; Dědeček, Jiří; Li, Chengbin
- Angewandte Chemie, Vol. 119, Issue 38
Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory
journal, July 2012
- Grimme, Stefan
- Chemistry - A European Journal, Vol. 18, Issue 32
Selection and Validation of Charge and Lennard-Jones Parameters for QM/MM Simulations of Hydrocarbon Interactions with Zeolites
journal, May 2011
- Zimmerman, Paul M.; Head-Gordon, Martin; Bell, Alexis T.
- Journal of Chemical Theory and Computation, Vol. 7, Issue 6
Effect of Anharmonicity on Adsorption Thermodynamics
journal, May 2014
- Piccini, GiovanniMaria; Sauer, Joachim
- Journal of Chemical Theory and Computation, Vol. 10, Issue 6
Acid strength and solvation in catalysis by MFI zeolites and effects of the identity, concentration and location of framework heteroatoms
journal, April 2014
- Jones, Andrew J.; Carr, Robert T.; Zones, Stacey I.
- Journal of Catalysis, Vol. 312
Free energy calculations by computer simulation
journal, May 1987
- Bash, P.; Singh, U.; Langridge, R.
- Science, Vol. 236, Issue 4801
Adsorption of C2−C8 n -Alkanes in Zeolites
journal, September 2010
- De Moor, Bart A.; Reyniers, Marie-Françoise; Gobin, Oliver C.
- The Journal of Physical Chemistry C, Vol. 115, Issue 4
Insights into the Kinetics of Cracking and Dehydrogenation Reactions of Light Alkanes in H-MFI
journal, June 2013
- Mallikarjun Sharada, Shaama; Zimmerman, Paul M.; Bell, Alexis T.
- The Journal of Physical Chemistry C, Vol. 117, Issue 24
Assessing the Accuracy of Metadynamics †
journal, April 2005
- Laio, Alessandro; Rodriguez-Fortea, Antonio; Gervasio, Francesco Luigi
- The Journal of Physical Chemistry B, Vol. 109, Issue 14
Computational characterization of zeolite porous networks: an automated approach
journal, January 2011
- First, Eric L.; Gounaris, Chrysanthos E.; Wei, James
- Physical Chemistry Chemical Physics, Vol. 13, Issue 38
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
Inorganic Solid Acids and Their Use in Acid-Catalyzed Hydrocarbon Reactions
journal, May 1995
- Corma, A.
- Chemical Reviews, Vol. 95, Issue 3
Structural Characterization of Zeolites by High Resolution Magic-Angle-Spinning Solid State 29Si-NMR Spectroscopy
book, January 1984
- Gabelica, Zelimir; Nagy, Janos B.; Bodart, Philippe
- Zeolites: Science and Technology
Co 2+ Ion Siting in Pentasil-Containing Zeolites. I. Co 2+ Ion Sites and Their Occupation in Mordenite. A Vis−NIR Diffuse Reflectance Spectroscopy Study
journal, March 1999
- Dědeček, Jiří; Wichterlová, Blanka
- The Journal of Physical Chemistry B, Vol. 103, Issue 9
Dehydrogenation of propane over ZnMOR. Static and dynamic reaction energy diagram
journal, January 2011
- Benco, L.; Bucko, T.; Hafner, J.
- Journal of Catalysis, Vol. 277, Issue 1
On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K
journal, August 2016
- Hajek, J.; Van der Mynsbrugge, J.; De Wispelaere, K.
- Journal of Catalysis, Vol. 340
First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study
journal, January 2014
- Van Speybroeck, Veronique; De Wispelaere, Kristof; Van der Mynsbrugge, Jeroen
- Chem. Soc. Rev., Vol. 43, Issue 21
Escaping free-energy minima
journal, September 2002
- Laio, A.; Parrinello, M.
- Proceedings of the National Academy of Sciences, Vol. 99, Issue 20
A tentative model of Y zeolites to explain their acid behavior
journal, July 1975
- Dempsey, E.
- Journal of Catalysis, Vol. 39, Issue 1
Factors Controlling the Acidity of Zeolites
journal, December 2014
- Boronat, Mercedes; Corma, Avelino
- Catalysis Letters, Vol. 145, Issue 1
Reactivity of Isobutane on Zeolites: A First Principles Study
journal, February 2006
- Zheng, Xiaobo; Blowers, Paul
- The Journal of Physical Chemistry A, Vol. 110, Issue 7
Towards a molecular understanding of shape selectivity
journal, February 2008
- Smit, Berend; Maesen, Theo L. M.
- Nature, Vol. 451, Issue 7179
Works referencing / citing this record:
Characterization of Metal‐zeolite Composite Catalysts: Determining the Environment of the Active Phase
journal, April 2020
- Juneau, Mitchell; Liu, Renjie; Peng, Yikang
- ChemCatChem, Vol. 12, Issue 7
Impact of Zeolite Structure on Entropic-Enthalpic Contributions to Alkane Monomolecular Cracking: An IR Operando Study
journal, March 2018
- Kadam, Shashikant A.; Li, Haoguang; Wormsbecher, Richard F.
- Chemistry - A European Journal, Vol. 24, Issue 21
Response to “Impact of Zeolite Structure on Entropic–Enthalpic Contributions to Alkane Monomolecular Cracking: An IR Operando Study”
journal, May 2019
- Janda, Amber; Lin, Li‐Chiang; Vlaisavljevich, Bess
- Chemistry – A European Journal, Vol. 25, Issue 29
Kinetic Modeling of Catalytic Olefin Cracking and Methanol-to-Olefins (MTO) over Zeolites: A Review
journal, December 2018
- Standl, Sebastian; Hinrichsen, Olaf
- Catalysts, Vol. 8, Issue 12