Diffusion of aromatic hydrocarbons in hierarchical mesoporous H-ZSM-5 zeolite

Bu, Lintao; Nimlos, Mark R.; Robichaud, David J.; Kim, Seonah

doi:10.1016/j.cattod.2018.02.012

Title: Diffusion of aromatic hydrocarbons in hierarchical mesoporous H-ZSM-5 zeolite

Journal Article · Thu Feb 08 00:00:00 EST 2018 · Catalysis Today

DOI:https://doi.org/10.1016/j.cattod.2018.02.012· OSTI ID:1424576

Bu, Lintao ^[1]; Nimlos, Mark R. ^[1]; Robichaud, David J. ^[1]; Kim, Seonah ^[1]

National Renewable Energy Lab. (NREL), Golden, CO (United States)

Hierarchical mesoporous zeolites exhibit higher catalytic activities and longer lifetime compared to the traditional microporous zeolites due to improved diffusivity of substrate molecules and their enhanced access to the zeolite active sites. Understanding diffusion of biomass pyrolysis vapors and their upgraded products in such materials is fundamentally important during catalytic fast pyrolysis (CFP) of lignocellulosic biomass, since diffusion makes major contribution to determine shape selectivity and product distribution. However, diffusivities of biomass relevant species in hierarchical mesoporous zeolites are poorly characterized, primarily due to the limitations of the available experimental technology. In this work, molecular dynamics (MD) simulations are utilized to investigate the diffusivities of several selected coke precursor molecules, benzene, naphthalene, and anthracene, in hierarchical mesoporous H-ZSM-5 zeolite. The effects of temperature and size of mesopores on the diffusivity of the chosen model compounds are examined. The simulation results demonstrate that diffusion within the microspores as well as on the external surface of mesoporous H-ZSM-5 dominates only at low temperature. At pyrolysis relevant temperatures, mass transfer is essentially conducted via diffusion along the mesopores. Furthermore, the results illustrate the heuristic diffusion model, such as the extensively used Knudsen diffusion, overestimates the diffusion of bulky molecules in the mesopores, thus making MD simulation a powerful and compulsory approach to explore diffusion in zeolites.

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Research Organization:: National Renewable Energy Lab. (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Sustainable Transportation Office. Bioenergy Technologies Office

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1424576

Alternate ID(s):: OSTI ID: 1591656

Report Number(s):: NREL/JA-2700-71045; TRN: US1801924

Journal Information:: Catalysis Today, Vol. 312, Issue C; ISSN 0920-5861

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 36 works

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References (67)

Biomass Recalcitrance: Engineering Plants and Enzymes for Biofuels Production Himmel, M. E.; Ding, S.-Y.; Johnson, D. K. Science, Vol. 315, Issue 5813, p. 804-807 https://doi.org/10.1126/science.1137016	journal	February 2007
Deconstruction of Lignocellulosic Biomass to Fuels and Chemicals Chundawat, Shishir P. S.; Beckham, Gregg T.; Himmel, Michael E. Annual Review of Chemical and Biomolecular Engineering, Vol. 2, Issue 1, p. 121-145 https://doi.org/10.1146/annurev-chembioeng-061010-114205	journal	July 2011
Chemical Composition of Bio-oils Produced by Fast Pyrolysis of Two Energy Crops ^† Mullen, Charles A.; Boateng, Akwasi A. Energy & Fuels, Vol. 22, Issue 3 https://doi.org/10.1021/ef700776w	journal	May 2008
Zeolite-catalyzed biomass conversion to fuels and chemicals Taarning, Esben; Osmundsen, Christian M.; Yang, Xiaobo Energy Environ. Sci., Vol. 4, Issue 3 https://doi.org/10.1039/C004518G	journal	January 2011
Catalytic conversion of lignocellulosic biomass to fine chemicals and fuels Zhou, Chun-Hui; Xia, Xi; Lin, Chun-Xiang Chemical Society Reviews, Vol. 40, Issue 11 https://doi.org/10.1039/c1cs15124j	journal	January 2011
Mass Transfer in Micro- and Mesoporous Materials Kärger, J.; Freude, D. Chemical Engineering & Technology, Vol. 25, Issue 8 https://doi.org/10.1002/1521-4125(20020806)25:8<769::AID-CEAT769>3.0.CO;2-0	journal	August 2002
From Microporous to Mesoporous Molecular Sieve Materials and Their Use in Catalysis Corma, Avelino Chemical Reviews, Vol. 97, Issue 6, p. 2373-2420 https://doi.org/10.1021/cr960406n	journal	October 1997
Ordered mesoporous materials in catalysis Taguchi, Akira; Schüth, Ferdi Microporous and Mesoporous Materials, Vol. 77, Issue 1 https://doi.org/10.1016/j.micromeso.2004.06.030	journal	January 2005
Space- and Time-Resolved In-situ Spectroscopy on the Coke Formation in Molecular Sieves: Methanol-to-Olefin Conversion over H-ZSM-5 and H-SAPO-34 Mores, Davide; Stavitski, Eli; Kox, Marianne H. F. Chemistry - A European Journal, Vol. 14, Issue 36 https://doi.org/10.1002/chem.200801293	journal	November 2008
Factors affecting coke formation on H-ZSM-5 in naphtha cracking Javaid, Rahat; Urata, Kohei; Furukawa, Shinya Applied Catalysis A: General, Vol. 491 https://doi.org/10.1016/j.apcata.2014.12.002	journal	February 2015
Ordered mesoporous molecular sieves synthesized by a liquid-crystal template mechanism Kresge, C. T.; Leonowicz, M. E.; Roth, W. J. Nature, Vol. 359, Issue 6397, p. 710-712 https://doi.org/10.1038/359710a0	journal	October 1992
Triblock Copolymer Syntheses of Mesoporous Silica with Periodic 50 to 300 Angstrom Pores Zhao, Dongyuan; Feng, Jianglin; Huo, Qisheng Science, Vol. 279, Issue 5350, p. 548-552 https://doi.org/10.1126/science.279.5350.548	journal	January 1998
Strongly Acidic and High-Temperature Hydrothermally Stable Mesoporous Aluminosilicates with Ordered Hexagonal Structure Zhang, Zongtao; Han, Yu; Zhu, Lei Angewandte Chemie International Edition, Vol. 40, Issue 7 https://doi.org/10.1002/1521-3773(20010401)40:7<1258::AID-ANIE1258>3.0.CO;2-C	journal	April 2001
Stable single-unit-cell nanosheets of zeolite MFI as active and long-lived catalysts Choi, Minkee; Na, Kyungsu; Kim, Jeongnam Nature, Vol. 461, Issue 7261, p. 246-249 https://doi.org/10.1038/nature08288	journal	September 2009
Hierarchical zeolites: enhanced utilisation of microporous crystals in catalysis by advances in materials design Pérez-Ramírez, Javier; Christensen, Claus H.; Egeblad, Kresten Chemical Society Reviews, Vol. 37, Issue 11 https://doi.org/10.1039/b809030k	journal	January 2008
Transport properties of hierarchical micro–mesoporous materials Schneider, Daniel; Mehlhorn, Dirk; Zeigermann, Philipp Chemical Society Reviews, Vol. 45, Issue 12 https://doi.org/10.1039/C5CS00715A	journal	January 2016
Direct Demonstration of Enhanced Diffusion in Mesoporous ZSM-5 Zeolite Obtained via Controlled Desilication Groen, Johan C.; Zhu, Weidong; Brouwer, Sander Journal of the American Chemical Society, Vol. 129, Issue 2 https://doi.org/10.1021/ja065737o	journal	January 2007
Catalytic test reactions for the evaluation of hierarchical zeolites Hartmann, Martin; Machoke, Albert Gonche; Schwieger, Wilhelm Chemical Society Reviews, Vol. 45, Issue 12 https://doi.org/10.1039/C5CS00935A	journal	January 2016
Catalytic Benzene Alkylation over Mesoporous Zeolite Single Crystals: Improving Activity and Selectivity with a New Family of Porous Materials Christensen, Christina Hviid; Johannsen, Kim; Schmidt, Iver Journal of the American Chemical Society, Vol. 125, Issue 44 https://doi.org/10.1021/ja037063c	journal	November 2003
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
The role of diffusion in alkyl-benzenes catalytic cracking Al-Khattaf, S. Applied Catalysis A: General, Vol. 226, Issue 1-2 https://doi.org/10.1016/S0926-860X(01)00895-X	journal	March 2002
Molecular Sieving MFI-Type Zeolite Membranes for Pervaporation Separation of Xylene Isomers Yuan, Wenhui; Lin, Y. S.; Yang, Weishen Journal of the American Chemical Society, Vol. 126, Issue 15 https://doi.org/10.1021/ja031653t	journal	April 2004
Reactions of Mixture of Oxygenates Found in Pyrolysis Vapors: Deoxygenation of Hydroxyacetaldehyde and Guaiacol Catalyzed by HZSM-5 Cheah, Singfoong; Starace, Anne K.; Gjersing, Erica Topics in Catalysis, Vol. 59, Issue 1 https://doi.org/10.1007/s11244-015-0510-x	journal	October 2015
Single-Component Sorption/Diffusion of Cyclic Compounds from Their Bulk Liquid Phase in H-ZSM-5 Zeolite Choudhary, Vasant R.; Nayak, Vikram S.; Choudhary, Tushar V. Industrial & Engineering Chemistry Research, Vol. 36, Issue 5 https://doi.org/10.1021/ie960411h	journal	May 1997
Transport and Isomerization of Xylenes over HZSM-5 Zeolites Mirth, G.; Cejka, J.; Lercher, J. A. Journal of Catalysis, Vol. 139, Issue 1 https://doi.org/10.1006/jcat.1993.1003	journal	January 1993
Diffusion of Aromatic Hydrocarbon in ZSM-5 Studied by the Improved Zero Length Column Method Han, Minghan; Yin, Xiuyan; Jin, Yong Industrial & Engineering Chemistry Research, Vol. 38, Issue 8 https://doi.org/10.1021/ie9807856	journal	August 1999
Selective sorption uptake kinetics of n-hexane on ZSM 5 - a new method for measuring anisotropic diffusivities Caro, J.; Noack, M.; Richter-Mendau, J. The Journal of Physical Chemistry, Vol. 97, Issue 51 https://doi.org/10.1021/j100153a043	journal	December 1993
Diffusion of linear and branched alkanes in ZSM-5. A quasi-elastic neutron scattering study Jobic, H. Journal of Molecular Catalysis A: Chemical, Vol. 158, Issue 1 https://doi.org/10.1016/S1381-1169(00)00057-1	journal	September 2000
Permeation of Aromatic Hydrocarbon Vapors through Silicalite−Zeolite Membranes Baertsch, Chelsey D.; Funke, Hans H.; Falconer, John L. The Journal of Physical Chemistry, Vol. 100, Issue 18 https://doi.org/10.1021/jp960226h	journal	January 1996
Mesoporous zeolite single crystal catalysts: Diffusion and catalysis in hierarchical zeolites Christensen, C.; Johannsen, K.; Tornqvist, E. Catalysis Today, Vol. 128, Issue 3-4, p. 117-122 https://doi.org/10.1016/j.cattod.2007.06.082	journal	October 2007
Diffusion of Biomass Pyrolysis Products in H-ZSM-5 by Molecular Dynamics Simulations Bu, Lintao; Nimlos, Mark R.; Robichaud, David J. The Journal of Physical Chemistry C, Vol. 121, Issue 1 https://doi.org/10.1021/acs.jpcc.6b10871	journal	December 2016
Understanding Diffusion in Hierarchical Zeolites with House-of-Cards Nanosheets Bai, Peng; Haldoupis, Emmanuel; Dauenhauer, Paul J. ACS Nano, Vol. 10, Issue 8 https://doi.org/10.1021/acsnano.6b02856	journal	July 2016
Exploring the hierarchy of transport phenomena in hierarchical pore systems by NMR diffusion measurement Mehlhorn, Dirk; Valiullin, Rustem; Kärger, Jörg Microporous and Mesoporous Materials, Vol. 164 https://doi.org/10.1016/j.micromeso.2012.06.049	journal	December 2012
Long Walks in Hierarchical Porous Materials due to Combined Surface and Configurational Diffusion Vattipalli, Vivek; Qi, Xiaoduo; Dauenhauer, Paul J. Chemistry of Materials, Vol. 28, Issue 21 https://doi.org/10.1021/acs.chemmater.6b03308	journal	October 2016
Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity Smit, Berend; Maesen, Theo L. M. Chemical Reviews, Vol. 108, Issue 10 https://doi.org/10.1021/cr8002642	journal	October 2008
Simulating the properties of small pore silicazeolites using interatomic potentials Combariza, Aldo F.; Gomez, Diego A.; Sastre, German Chem. Soc. Rev., Vol. 42, Issue 1 https://doi.org/10.1039/C2CS35243E	journal	January 2013
Molecular simulations for energy, environmental and pharmaceutical applications of nanoporous materials: from zeolites, metal–organic frameworks to protein crystals Jiang, Jianwen; Babarao, Ravichandar; Hu, Zhongqiao Chemical Society Reviews, Vol. 40, Issue 7 https://doi.org/10.1039/c0cs00128g	journal	January 2011
Modeling of Diffusion in Zeolites Keil, Frerich J.; Krishna, Rajamani; Coppens, Marc-Olivier Reviews in Chemical Engineering, Vol. 16, Issue 2 https://doi.org/10.1515/REVCE.2000.16.2.71	journal	January 2000
Sorption, diffusion and catalytic properties of zeolites containing 10- and 12-member ring pores in the same structure Corma, A. Microporous and Mesoporous Materials, Vol. 21, Issue 4-6 https://doi.org/10.1016/S1387-1811(98)00115-2	journal	May 1998
Xylene isomerization and aromatic alkylation in zeolites NU-87, SSZ-33, β, and ZSM-5: molecular dynamics and catalytic studies Llopis, F.; Sastre, G.; Corma, A. Journal of Catalysis, Vol. 227, Issue 1 https://doi.org/10.1016/j.jcat.2004.07.014	journal	October 2004
Isomerization and disproportionation of m-xylene in a zeolite with 9- and 10-membered ring pores: Molecular dynamics and catalytic studies Llopis, F.; Sastre, G.; Corma, A. Journal of Catalysis, Vol. 242, Issue 1 https://doi.org/10.1016/j.jcat.2006.05.034	journal	August 2006
Computer Simulation of the Structure, Energetics, and Diffusion Properties of p-Xylene in Zeolite Na-Y Schrimpf, G.; Tavitian, B.; Espinat, D. The Journal of Physical Chemistry, Vol. 99, Issue 27 https://doi.org/10.1021/j100027a037	journal	July 1995
Adsorption and Diffusion of Xylene Isomers on Mesoporous Beta Zeolite Song, Aixia; Ma, Jinghong; Xu, Duo Catalysts, Vol. 5, Issue 4 https://doi.org/10.3390/catal5042098	journal	December 2015
Mobility of Aromatic Molecules in Zeolite NaY by Molecular Dynamics Simulation Klein, Harald; Fuess, Hartmut; Schrimpf, Gerhard The Journal of Physical Chemistry, Vol. 100, Issue 26 https://doi.org/10.1021/jp960575b	journal	January 1996
Efficient and Accurate Methods for Characterizing Effects of Framework Flexibility on Molecular Diffusion in Zeolites: CH ₄ Diffusion in Eight Member Ring Zeolites Awati, Rohan V.; Ravikovitch, Peter I.; Sholl, David S. The Journal of Physical Chemistry C, Vol. 117, Issue 26 https://doi.org/10.1021/jp402959t	journal	June 2013
Influence of force fields on the selective diffusion of para -xylene over ortho -xylene in 10-ring zeolites Toda, Jordi; Corma, Avelino; Abudawoud, Raed H. Molecular Simulation, Vol. 41, Issue 16-17 https://doi.org/10.1080/08927022.2015.1047370	journal	April 2015
Tracer-Size-Dependent Pore Space Accessibility and Long-Time Diffusion Coefficient in Amorphous, Mesoporous Silica Hlushkou, Dzmitry; Svidrytski, Artur; Tallarek, Ulrich The Journal of Physical Chemistry C, Vol. 121, Issue 15 https://doi.org/10.1021/acs.jpcc.7b00264	journal	April 2017
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids Jorgensen, William L.; Maxwell, David S.; Tirado-Rives, Julian Journal of the American Chemical Society, Vol. 118, Issue 45 https://doi.org/10.1021/ja9621760	journal	January 1996
Levitation effect in zeolites: Quasielastic neutron scattering and molecular dynamics study of pentane isomers in zeolite NaY Borah, Bhaskar J.; Jobic, H.; Yashonath, S. The Journal of Chemical Physics, Vol. 132, Issue 14 https://doi.org/10.1063/1.3367894	journal	April 2010
Rotation dynamics of 2-methyl butane and n-pentane in MCM-22 zeolite: a molecular dynamics simulation study Huang, Shiping; Finsy, Vincent; Persoons, Jeroen Physical Chemistry Chemical Physics, Vol. 11, Issue 16 https://doi.org/10.1039/b819334g	journal	January 2009
Diffusion of pentane isomers in faujasite-type zeolites : NMR and molecular dynamics study Rajappa, Chitra; Krause, C.; Borah, B. J. Microporous and Mesoporous Materials, Vol. 171 https://doi.org/10.1016/j.micromeso.2012.12.036	journal	May 2013
Molecular Simulation Study on the Separation of Xylene Isomers in MIL-47 Metal−Organic Frameworks Castillo, J. M.; Vlugt, T. J. H.; Calero, Sofia The Journal of Physical Chemistry C, Vol. 113, Issue 49 https://doi.org/10.1021/jp908247w	journal	October 2009
Sensitivity to guest–host force fields in adsorption equilibrium of cyclic hydrocarbons in one-dimensional molecular sieve Lucena, S. M. P.; Pereira, J. A. F. R.; Cavalcante, Célio L. Molecular Simulation, Vol. 33, Issue 4-5 https://doi.org/10.1080/08927020601154280	journal	April 2007
Prediction of adsorption of aromatic hydrocarbons in silicalite from grand canonical Monte Carlo simulations with biased insertions Snurr, Randall Q.; Bell, Alexis T.; Theodorou, Doros N. The Journal of Physical Chemistry, Vol. 97, Issue 51 https://doi.org/10.1021/j100153a051	journal	December 1993
Adsorption and diffusion of C6 and C8 hydrocarbons in silicalite Wu, Pingdong; Debebe, Atnaf; Ma, Yi Hua Zeolites, Vol. 3, Issue 2 https://doi.org/10.1016/0144-2449(83)90199-9	journal	April 1983
Helium Separation Using Porous Graphene Membranes Schrier, Joshua The Journal of Physical Chemistry Letters, Vol. 1, Issue 15 https://doi.org/10.1021/jz100748x	journal	July 2010
Effects of Surface Roughness on Self- and Transport Diffusion in Porous Media in the Knudsen Regime Malek, Kourosh; Coppens, Marc-Olivier Physical Review Letters, Vol. 87, Issue 12 https://doi.org/10.1103/PhysRevLett.87.125505	journal	August 2001
Surface Processes during Sorption of Aromatic Molecules on Medium Pore Zeolites ^† Jentys, A.; Tanaka, H.; Lercher, J. A. The Journal of Physical Chemistry B, Vol. 109, Issue 6 https://doi.org/10.1021/jp0488362	journal	February 2005
VMD: Visual molecular dynamics Humphrey, William; Dalke, Andrew; Schulten, Klaus Journal of Molecular Graphics, Vol. 14, Issue 1 https://doi.org/10.1016/0263-7855(96)00018-5	journal	February 1996
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon Woon, David E.; Dunning, Thom H. The Journal of Chemical Physics, Vol. 98, Issue 2 https://doi.org/10.1063/1.464303	journal	January 1993
Knudsen diffusion in channels and networks Liu, Jichang; Wei, James Chemical Engineering Science, Vol. 111 https://doi.org/10.1016/j.ces.2014.01.014	journal	May 2014
Diffusion in a mesoporous silica membrane: Validity of the Knudsen diffusion model Ruthven, Douglas M.; DeSisto, W. J.; Higgins, S. Chemical Engineering Science, Vol. 64, Issue 13 https://doi.org/10.1016/j.ces.2009.03.049	journal	July 2009
Knudsen and surface diffusion competing for gas permeation inside silicalite membranes Zito, Pasquale F.; Caravella, Alessio; Brunetti, Adele Journal of Membrane Science, Vol. 523 https://doi.org/10.1016/j.memsci.2016.10.016	journal	February 2017
A novel modelling approach to surface and Knudsen multicomponent diffusion through NaY zeolite membranes Caravella, Alessio; Zito, Pasquale F.; Brunetti, Adele Microporous and Mesoporous Materials, Vol. 235 https://doi.org/10.1016/j.micromeso.2016.07.049	journal	November 2016
Comments on “Diffusion in a mesoporous silica membrane: Validity of the Knudsen diffusion model”, by Ruthven, D.M., et al., Chem. Eng. Sci. 64 (2009) 3201–3203 Bhatia, Suresh K.; Nicholson, David Chemical Engineering Science, Vol. 65, Issue 15 https://doi.org/10.1016/j.ces.2010.04.031	journal	August 2010
Molecular Understanding of Diffusion in Confinement Beerdsen, E.; Dubbeldam, D.; Smit, B. Physical Review Letters, Vol. 95, Issue 16 https://doi.org/10.1103/PhysRevLett.95.164505	journal	October 2005

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