Quantification and Statistical Analysis of Errors Related to the Approximate Description of Active Site Models in Metal‐Exchanged Zeolites

Thirumalai, Hari; Rimer, Jeffrey D.; Grabow, Lars C.

doi:10.1002/cctc.201901229

Title: Quantification and Statistical Analysis of Errors Related to the Approximate Description of Active Site Models in Metal‐Exchanged Zeolites

Journal Article · 26 September 2019 · ChemCatChem

DOI: https://doi.org/10.1002/cctc.201901229 · OSTI ID:1566909

^[1];

^[1]

Department of Chemical and Biomolecular Engineering University of Houston Houston Texas 77204 USA

Abstract Metal‐exchanged zeolites are complex catalytic systems with great potential for applications in hydrocarbon conversion processes. The numerous combinations of zeotypes and metal‐based Lewis acid motifs create a vast material space that can only be effectively navigated with robust structure‐function relationships. Exhaustive modeling of extraframework metal sites in all crystallographically distinct framework positions is not practical; thus, we quantified the uncertainties arising from the use of simplified active site representations using the C−H bond activation in methane as a probe reaction. Density functional theory calculations and statistical analysis of associated error ensembles suggest that the Lewis acid identity primarily determines the reactivity of the zeolite towards methane activation, with other factors such as zeolite model characteristics deemed secondary. The error ensemble distributions were used to predict the relative probability of creating active C−H bond scission fragments in metal‐exchanged zeolites, and thus can be used to efficiently screen various metal‐exchange candidates in their efficacy towards hydrocarbon conversion.

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1566909

Journal Information:: ChemCatChem, Journal Name: ChemCatChem Vol. 11 Journal Issue: 20; ISSN 1867-3880

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

Citation Metrics:

Cited by: 3 works

Citation information provided by
Web of Science

References (86)

Comprehensive DFT Study of Nitrous Oxide Decomposition over Fe-ZSM-5 ^† Heyden, Andreas; Peters, Baron; Bell, Alexis T. The Journal of Physical Chemistry B, Vol. 109, Issue 5 https://doi.org/10.1021/jp040549a	journal	February 2005
Selective Oxidation of Methane by the Bis(μ-oxo)dicopper Core Stabilized on ZSM-5 and Mordenite Zeolites Groothaert, Marijke H.; Smeets, Pieter J.; Sels, Bert F. Journal of the American Chemical Society, Vol. 127, Issue 5 https://doi.org/10.1021/ja047158u	journal	February 2005
Heterolytic Dissociation of C–H Bond of Methane over Ag ⁺ -exchanged Zeolites and Conversion of Methane into Higher Hydrocarbons in the Presence of Ethene or Benzene Baba, Toshihide; Inazu, Koji Chemistry Letters, Vol. 35, Issue 2 https://doi.org/10.1246/cl.2006.142	journal	February 2006
Integrated operando X-ray absorption and DFT characterization of Cu–SSZ-13 exchange sites during the selective catalytic reduction of NOx with NH3 McEwen, J. -S.; Anggara, T.; Schneider, W. F. Catalysis Today, Vol. 184, Issue 1 https://doi.org/10.1016/j.cattod.2011.11.037	journal	April 2012
The framework topology of ZSM-12: A high-silica zeolite LaPierre, R. B.; Rohrman, A. C.; Schlenker, J. L. Zeolites, Vol. 5, Issue 6 https://doi.org/10.1016/0144-2449(85)90121-6	journal	November 1985
CH4 dehydroaromatization on Mo/H–ZSM-5: 1. Effects of co-processing H2 and CH3COOH Bedard, Jeremy; Hong, Do-Young; Bhan, Aditya Journal of Catalysis, Vol. 306 https://doi.org/10.1016/j.jcat.2013.06.003	journal	October 2013
Catalytic Oxidation of Methane into Methanol over Copper-Exchanged Zeolites with Oxygen at Low Temperature Narsimhan, Karthik; Iyoki, Kenta; Dinh, Kimberly ACS Central Science, Vol. 2, Issue 6 https://doi.org/10.1021/acscentsci.6b00139	journal	April 2016
Investigations of the State of Fe in H–ZSM-5 Lobree, Lisa J.; Hwang, In-Chul; Reimer, Jeffrey A. Journal of Catalysis, Vol. 186, Issue 2 https://doi.org/10.1006/jcat.1999.2548	journal	September 1999
The Effects of Silanation of External Acid Sites on the Structure and Catalytic Behavior of Mo/H–ZSM5 Ding, Weiping; Meitzner, George D.; Iglesia, Enrique Journal of Catalysis, Vol. 206, Issue 1 https://doi.org/10.1006/jcat.2001.3457	journal	February 2002
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Combined Experimental and Computational Approaches To Elucidate the Structures of Silver Clusters inside the ZSM-5 Cavity Yumura, Takashi; Oda, Akira; Torigoe, Hiroe The Journal of Physical Chemistry C, Vol. 118, Issue 41 https://doi.org/10.1021/jp508150w	journal	October 2014
Co-processing CH4 and oxygenates on Mo/H-ZSM-5: 2. CH4–CO2 and CH4–HCOOH mixtures Bedard, Jeremy; Hong, Do-Young; Bhan, Aditya Physical Chemistry Chemical Physics, Vol. 15, Issue 29 https://doi.org/10.1039/c3cp50855b	journal	January 2013
Cluster Model DFT Study of the Intermediates of Benzene to Phenol Oxidation by N₂O on FeZSM-5 Zeolites Kachurovskaya, Nelly A.; Zhidomirov, Georgii M.; Hensen, Emiel J. M. Catalysis Letters, Vol. 86, Issue 1/3, p. 25-31 https://doi.org/10.1023/A:1022642521434	journal	March 2003
Modeling the adsorption of short alkanes in the zeolite SSZ-13 using “van der Waals” DFT exchange correlation functionals: Understanding the advantages and limitations of such functionals Göltl, Florian; Sautet, Philippe The Journal of Chemical Physics, Vol. 140, Issue 15 https://doi.org/10.1063/1.4871085	journal	April 2014
Behavior of Ag ₃ Clusters Inside a Nanometer-Sized Space of ZSM-5 Zeolite Yumura, Takashi; Nanba, Tomohiro; Torigoe, Hiroe Inorganic Chemistry, Vol. 50, Issue 14 https://doi.org/10.1021/ic2001514	journal	July 2011
DFT Calculations on N ₂ O Decomposition by Binuclear Fe Complexes in Fe/ZSM-5 Yakovlev, Alexei L.; Zhidomirov, Georgy M.; van Santen, Rutger A. The Journal of Physical Chemistry B, Vol. 105, Issue 49 https://doi.org/10.1021/jp0108566	journal	December 2001
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
The Direct Catalytic Oxidation of Methane to Methanol-A Critical Assessment Ravi, Manoj; Ranocchiari, Marco; van Bokhoven, Jeroen A. Angewandte Chemie International Edition, Vol. 56, Issue 52 https://doi.org/10.1002/anie.201702550	journal	November 2017
Tuning Brønsted Acid Strength by Altering Site Proximity in CHA Framework Zeolites Nystrom, Steven; Hoffman, Alexander; Hibbitts, David ACS Catalysis, Vol. 8, Issue 9 https://doi.org/10.1021/acscatal.8b02049	journal	July 2018
Metal dimer sites in ZSM-5 zeolite for methane-to-methanol conversion from first-principles kinetic modelling: is the [Cu–O–Cu] ²⁺ motif relevant for Ni, Co, Fe, Ag, and Au? Arvidsson, Adam A.; Zhdanov, Vladimir P.; Carlsson, Per-Anders Catalysis Science & Technology, Vol. 7, Issue 7 https://doi.org/10.1039/C6CY02521H	journal	January 2017
Catalysis Science of NO_x Selective Catalytic Reduction With Ammonia Over Cu-SSZ-13 and Cu-SAPO-34 Paolucci, C.; Di Iorio, J. R.; Ribeiro, F. H. Advances in Catalysis https://doi.org/10.1016/bs.acat.2016.10.002	book	January 2016
The Strength of Brønsted Acid Sites in Microporous Aluminosilicates Jones, Andrew J.; Iglesia, Enrique ACS Catalysis, Vol. 5, Issue 10 https://doi.org/10.1021/acscatal.5b01133	journal	August 2015
Shape selective reactions with zeolite catalysts III. Selectivity in xylene isomerization, toluene-methanol alkylation, and toluene disproportionation over ZSM-5 zeolite catalysts Young, L. Journal of Catalysis, Vol. 76, Issue 2 https://doi.org/10.1016/0021-9517(82)90271-8	journal	August 1982
Modular Pd/Zeolite Composites Demonstrating the Key Role of Support Hydrophobic/Hydrophilic Character in Methane Catalytic Combustion Losch, Pit; Huang, Weixin; Vozniuk, Olena ACS Catalysis, Vol. 9, Issue 6 https://doi.org/10.1021/acscatal.9b00596	journal	April 2019
Catalysis in a Cage: Condition-Dependent Speciation and Dynamics of Exchanged Cu Cations in SSZ-13 Zeolites Paolucci, Christopher; Parekh, Atish A.; Khurana, Ishant Journal of the American Chemical Society, Vol. 138, Issue 18 https://doi.org/10.1021/jacs.6b02651	journal	April 2016
Impact of long-range electrostatic and dispersive interactions on theoretical predictions of adsorption and catalysis in zeolites Mansoor, Erum; Van der Mynsbrugge, Jeroen; Head-Gordon, Martin Catalysis Today, Vol. 312 https://doi.org/10.1016/j.cattod.2018.02.007	journal	August 2018
Crystal structure and structure-related properties of ZSM-5 Olson, D. H.; Kokotailo, G. T.; Lawton, S. L. The Journal of Physical Chemistry, Vol. 85, Issue 15 https://doi.org/10.1021/j150615a020	journal	July 1981
Shape-selective reactions with zeolite catalysts II. Selective disproportionation of toluene to produce benzene and p-Xylene Kaeding, W. Journal of Catalysis, Vol. 69, Issue 2 https://doi.org/10.1016/0021-9517(81)90174-3	journal	June 1981
Computational Modeling of the Nature and Role of Ga Species for Light Alkane Dehydrogenation Catalyzed by Ga/H-MFI Mansoor, Erum; Head-Gordon, Martin; Bell, Alexis T. ACS Catalysis, Vol. 8, Issue 7 https://doi.org/10.1021/acscatal.7b04295	journal	May 2018
Local Spin Density Functional Theory Study of Copper Ion-Exchanged ZSM-5 Trout, Bernhardt L.; Chakraborty, Arup K.; Bell, Alexis T. The Journal of Physical Chemistry, Vol. 100, Issue 10 https://doi.org/10.1021/jp9524744	journal	January 1996
Characterization of Isolated Ga ³⁺ Cations in Ga/H-MFI Prepared by Vapor-Phase Exchange of H-MFI Zeolite with GaCl ₃ Phadke, Neelay M.; Van der Mynsbrugge, Jeroen; Mansoor, Erum ACS Catalysis, Vol. 8, Issue 7 https://doi.org/10.1021/acscatal.8b01254	journal	May 2018
Silver‐Promoted Dehydroaromatization of Ethylene over ZSM‐5 Catalysts Hsieh, Ming‐Feng; Zhou, Yunwen; Thirumalai, Hari ChemCatChem, Vol. 9, Issue 9 https://doi.org/10.1002/cctc.201700192	journal	March 2017
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives Henkelman, Graeme; Jónsson, Hannes The Journal of Chemical Physics, Vol. 111, Issue 15 https://doi.org/10.1063/1.480097	journal	October 1999
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
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation Wellendorff, Jess; Lundgaard, Keld T.; Møgelhøj, Andreas Physical Review B, Vol. 85, Issue 23 https://doi.org/10.1103/PhysRevB.85.235149	journal	June 2012
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Density functional theory in surface chemistry and catalysis Norskov, J. K.; Abild-Pedersen, F.; Studt, F. Proceedings of the National Academy of Sciences, Vol. 108, Issue 3 https://doi.org/10.1073/pnas.1006652108	journal	January 2011
Methane activation over Ag-exchanged ZSM-5 zeolites: A theoretical study Ding, Bingjing; Huang, Shiping; Wang, Wenchuan Applied Surface Science, Vol. 254, Issue 16 https://doi.org/10.1016/j.apsusc.2008.01.137	journal	June 2008
Die direkte katalytische Oxidation von Methan zu Methanol - eine kritische Beurteilung Ravi, Manoj; Ranocchiari, Marco; van Bokhoven, Jeroen A. Angewandte Chemie, Vol. 129, Issue 52 https://doi.org/10.1002/ange.201702550	journal	November 2017
Brønsted Acid Sites in HSAPO-34 and Chabazite: An Ab Initio Structural Study Jeanvoine, Yannick; Ángyán, János G.; Kresse, Georg The Journal of Physical Chemistry B, Vol. 102, Issue 29 https://doi.org/10.1021/jp980341n	journal	July 1998
Exploring Scaling Relations for Chemisorption Energies on Transition-Metal-Exchanged Zeolites ZSM-22 and ZSM-5 Siahrostami, Samira; Falsig, Hanne; Beato, Pablo ChemCatChem, Vol. 8, Issue 4 https://doi.org/10.1002/cctc.201501049	journal	January 2016
Computationally Exploring Confinement Effects in the Methane-to-Methanol Conversion Over Iron-Oxo Centers in Zeolites Göltl, Florian; Michel, Carine; Andrikopoulos, Prokopis C. ACS Catalysis, Vol. 6, Issue 12 https://doi.org/10.1021/acscatal.6b02640	journal	November 2016
van der Waals forces in density functional theory: a review of the vdW-DF method Berland, Kristian; Cooper, Valentino R.; Lee, Kyuho Reports on Progress in Physics, Vol. 78, Issue 6 https://doi.org/10.1088/0034-4885/78/6/066501	journal	May 2015
Methanol to Dimethyl Ether over ZSM-22: A Periodic Density Functional Theory Study Moses, Poul Georg; Nørskov, Jens K. ACS Catalysis, Vol. 3, Issue 4 https://doi.org/10.1021/cs300722w	journal	February 2013
Theoretical study of methane adsorption on Zn(II) zeolites M. Barbosa, Luis A. M.; Zhidomirov, Georgii M.; van Santen, Rutger A. Physical Chemistry Chemical Physics, Vol. 2, Issue 17 https://doi.org/10.1039/b004090h	journal	January 2000
Impact of Zeolites on the Petroleum and Petrochemical Industry Vermeiren, W.; Gilson, J. -P. Topics in Catalysis, Vol. 52, Issue 9 https://doi.org/10.1007/s11244-009-9271-8	journal	May 2009
Cu-ZSM-5: A biomimetic inorganic model for methane oxidation Vanelderen, Pieter; Hadt, Ryan G.; Smeets, Pieter J. Journal of Catalysis, Vol. 284, Issue 2 https://doi.org/10.1016/j.jcat.2011.10.009	journal	December 2011
Catalytic conversion of methane to more useful chemicals and fuels: a challenge for the 21st century Lunsford, Jack H. Catalysis Today, Vol. 63, Issue 2-4, p. 165-174 https://doi.org/10.1016/S0920-5861(00)00456-9	journal	December 2000
Natural gas to synthesis gas – Catalysts and catalytic processes Aasberg-Petersen, K.; Dybkjær, I.; Ovesen, C. V. Journal of Natural Gas Science and Engineering, Vol. 3, Issue 2 https://doi.org/10.1016/j.jngse.2011.03.004	journal	May 2011
Periodic, vdW-corrected density functional theory investigation of the effect of Al siting in H-ZSM-5 on chemisorption properties and site-specific acidity Ghorbanpour, Arian; Rimer, Jeffrey D.; Grabow, Lars C. Catalysis Communications, Vol. 52 https://doi.org/10.1016/j.catcom.2014.04.005	journal	July 2014
Quantifying Uncertainty in Activity Volcano Relationships for Oxygen Reduction Reaction Deshpande, Siddharth; Kitchin, John R.; Viswanathan, Venkatasubramanian ACS Catalysis, Vol. 6, Issue 8 https://doi.org/10.1021/acscatal.6b00509	journal	July 2016
A [Cu ₂ O] ²⁺ core in Cu-ZSM-5, the active site in the oxidation of methane to methanol Woertink, Julia S.; Smeets, Pieter J.; Groothaert, Marijke H. Proceedings of the National Academy of Sciences, Vol. 106, Issue 45 https://doi.org/10.1073/pnas.0910461106	journal	October 2009
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Active Ag species in MFI zeolite for direct methane conversion in the light and dark Yoshida, Hisao; Hamajima, Tomoyo; Kato, Yuko Research on Chemical Intermediates, Vol. 29, Issue 7-9 https://doi.org/10.1163/156856703322601898	journal	July 2003
Molecular models in ab initio studies of solids and surfaces: from ionic crystals and semiconductors to catalysts Sauer, Joachim Chemical Reviews, Vol. 89, Issue 1 https://doi.org/10.1021/cr00091a006	journal	January 1989
Scaling Relationships for Molecular Adsorption and Dissociation in Lewis Acid Zeolites Bukowski, Brandon C.; Greeley, Jeffrey The Journal of Physical Chemistry C, Vol. 120, Issue 12 https://doi.org/10.1021/acs.jpcc.6b01157	journal	March 2016
Conversion of methane into higher hydrocarbons in the presence of ethylene over H-ZSM-5 loaded with silver cations Baba, Toshihide; Sawada, Hidenori Physical Chemistry Chemical Physics, Vol. 4, Issue 15 https://doi.org/10.1039/b200615b	journal	July 2002
Nitrous oxide decomposition and surface oxygen formation on Fe-ZSM-5 Wood, Benjamin R.; Reimer, Jeffrey A.; Bell, Alexis T. Journal of Catalysis, Vol. 224, Issue 1 https://doi.org/10.1016/j.jcat.2004.02.025	journal	May 2004
Genesis of methane activation sites in Mo-exchanged H–ZSM-5 catalysts Kim, Young-Ho; Borry, Richard W.; Iglesia, Enrique Microporous and Mesoporous Materials, Vol. 35-36 https://doi.org/10.1016/S1387-1811(99)00245-0	journal	April 2000
Quantum Chemical Modeling of Benzene Ethylation over H-ZSM-5 Approaching Chemical Accuracy: A Hybrid MP2:DFT Study Hansen, Niels; Kerber, Torsten; Sauer, Joachim Journal of the American Chemical Society, Vol. 132, Issue 33 https://doi.org/10.1021/ja102261m	journal	August 2010
Assembly of cyclic hydrocarbons from ethene and propene in acid zeolite catalysis to produce active catalytic sites for MTO conversion Vandichel, Matthias; Lesthaeghe, David; Mynsbrugge, Jeroen Van der Journal of Catalysis, Vol. 271, Issue 1 https://doi.org/10.1016/j.jcat.2010.02.001	journal	April 2010
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Catalytic properties of silver-exchanged zeolites for propene production by conversion of methane in the presence of ethene Baba, Toshihide; Iwase, Yasuyoshi; Inazu, Koji Microporous and Mesoporous Materials, Vol. 101, Issue 1-2 https://doi.org/10.1016/j.micromeso.2006.11.004	journal	April 2007
Chemie mit Methan: Studieren geht über Probieren! Schwarz, Helmut Angewandte Chemie, Vol. 123, Issue 43 https://doi.org/10.1002/ange.201006424	journal	June 2011
Computational Assessment of the Dominant Factors Governing the Mechanism of Methanol Dehydration over H-ZSM-5 with Heterogeneous Aluminum Distribution Ghorbanpour, Arian; Rimer, Jeffrey D.; Grabow, Lars C. ACS Catalysis, Vol. 6, Issue 4 https://doi.org/10.1021/acscatal.5b02367	journal	March 2016
Active Sites in Fe/MFI Catalysts for NOx Reduction and Oscillating N2O Decomposition El-Malki, El-M; van Santen, R. A.; Sachtler, W. M. H. Journal of Catalysis, Vol. 196, Issue 2 https://doi.org/10.1006/jcat.2000.3034	journal	December 2000
Modeling van der Waals Interactions in Zeolites with Periodic DFT: Physisorption of n-Alkanes in ZSM-22 Brogaard, Rasmus Y.; Moses, Poul G.; Nørskov, Jens K. Catalysis Letters, Vol. 142, Issue 9 https://doi.org/10.1007/s10562-012-0870-9	journal	July 2012
The mechanism of aromatic dealkylation in methanol-to-hydrocarbons conversion on H-ZSM-5: What are the aromatic precursors to light olefins? Ilias, Samia; Bhan, Aditya Journal of Catalysis, Vol. 311 https://doi.org/10.1016/j.jcat.2013.11.003	journal	March 2014
The effect of sodium poisoning on acid sites in ZSM-22 zeolites Borade, R. B.; Adnot, A.; Kaliaguine, S. Zeolites, Vol. 12, Issue 1 https://doi.org/10.1016/0144-2449(92)90014-G	journal	January 1992
Activation of Light Alkanes over Zinc Species Stabilized in ZSM-5 Zeolite: A Comprehensive DFT Study Pidko, Evgeny A.; van Santen, Rutger A. The Journal of Physical Chemistry C, Vol. 111, Issue 6 https://doi.org/10.1021/jp065911v	journal	February 2007
Methane Partial Oxidation over [Cu ₂ (μ-O)] ²⁺ and [Cu ₃ (μ-O) ₃ ] ²⁺ Active Species in Large-Pore Zeolites Mahyuddin, M. Haris; Tanaka, Takahiro; Shiota, Yoshihito ACS Catalysis, Vol. 8, Issue 2 https://doi.org/10.1021/acscatal.7b03389	journal	January 2018
Stable complete methane oxidation over palladium based zeolite catalysts Petrov, Andrey W.; Ferri, Davide; Krumeich, Frank Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-04748-x	journal	June 2018
Direct Conversion of Methane to Methanol by Metal-Exchanged ZSM-5 Zeolite (Metal = Fe, Co, Ni, Cu) Mahyuddin, M. Haris; Staykov, Aleksandar; Shiota, Yoshihito ACS Catalysis, Vol. 6, Issue 12 https://doi.org/10.1021/acscatal.6b01721	journal	November 2016
Methane Conversion to Aromatics on Mo/H-ZSM5: Structure of Molybdenum Species in Working Catalysts Ding, Weiping; Li, Senzi; D. Meitzner, George The Journal of Physical Chemistry B, Vol. 105, Issue 2 https://doi.org/10.1021/jp0030692	journal	January 2001
Implications of methanol disproportionation on catalyst lifetime for methanol-to-olefins conversion by HSSZ-13 Hwang, Andrew; Kumar, Manjesh; Rimer, Jeffrey D. Journal of Catalysis, Vol. 346 https://doi.org/10.1016/j.jcat.2016.12.003	journal	February 2017
Structure of Mo ₂ C _x and Mo ₄ C _x Molybdenum Carbide Nanoparticles and Their Anchoring Sites on ZSM-5 Zeolites Gao, Jie; Zheng, Yiteng; Fitzgerald, George B. The Journal of Physical Chemistry C, Vol. 118, Issue 9 https://doi.org/10.1021/jp4106053	journal	February 2014
The Stability of Copper Oxo Species in Zeolite Frameworks Vilella, Laia; Studt, Felix European Journal of Inorganic Chemistry, Vol. 2016, Issue 10 https://doi.org/10.1002/ejic.201501270	journal	March 2016
Identification of molybdenum oxide nanostructures on zeolites for natural gas conversion Gao, J.; Zheng, Y.; Jehng, J. -M. Science, Vol. 348, Issue 6235 https://doi.org/10.1126/science.aaa7048	journal	April 2015
Towards the computational design of solid catalysts Nørskov, J.; Bligaard, T.; Rossmeisl, J. Nature Chemistry, Vol. 1, Issue 1, p. 37-46 https://doi.org/10.1038/nchem.121	journal	April 2009
Monocopper Active Site for Partial Methane Oxidation in Cu-Exchanged 8MR Zeolites Kulkarni, Ambarish R.; Zhao, Zhi-Jian; Siahrostami, Samira ACS Catalysis, Vol. 6, Issue 10 https://doi.org/10.1021/acscatal.6b01895	journal	September 2016
Roles of Zeolite Confinement and Cu–O–Cu Angle on the Direct Conversion of Methane to Methanol by [Cu ₂ (μ-O)] ²⁺ -Exchanged AEI, CHA, AFX, and MFI Zeolites Mahyuddin, M. Haris; Staykov, Aleksandar; Shiota, Yoshihito ACS Catalysis, Vol. 7, Issue 6 https://doi.org/10.1021/acscatal.7b00588	journal	April 2017
Propene Production from Ethene and Methane Using Silver- and Proton-exchanged Zeolite Catalysts Inazu, Koji; Koyama, Toru; Miyaji, Akimitsu Journal of the Japan Petroleum Institute, Vol. 51, Issue 4 https://doi.org/10.1627/jpi.51.205	journal	January 2008
Silica-ZSM-22: synthesis and single crystal structure refinement Marler, B. Zeolites, Vol. 7, Issue 5 https://doi.org/10.1016/0144-2449(87)90002-9	journal	September 1987
Quantum Chemical Modeling of Zeolite-Catalyzed Methylation Reactions: Toward Chemical Accuracy for Barriers Svelle, Stian; Tuma, Christian; Rozanska, Xavier Journal of the American Chemical Society, Vol. 131, Issue 2 https://doi.org/10.1021/ja807695p	journal	January 2009
Chemistry with Methane: Concepts Rather than Recipes Schwarz, Helmut Angewandte Chemie International Edition, Vol. 50, Issue 43 https://doi.org/10.1002/anie.201006424	journal	June 2011

Similar Records

Role of Bifunctional Ru/Acid Catalysts in the Selective Hydrocracking of Polyethylene and Polypropylene Waste to Liquid Hydrocarbons

Journal Article · 2022 · ACS Catalysis · OSTI ID:1905802

Rorrer, Julie E.; Ebrahim, Amani M.; Questell-Santiago, Ydna; +8 more

Role of Bifunctional Ru/Acid Catalysts in the Selective Hydrocracking of Polyethylene and Polypropylene Waste to Liquid Hydrocarbons

Journal Article · 2022 · ACS Catalysis · OSTI ID:2006808

Rorrer, Julie E.; Ebrahim, Amani M.; Questell-Santiago, Ydna; +8 more

Interrogating the Lewis Acidity of Metal Sites in Beta Zeolites with ¹⁵N Pyridine Adsorption Coupled with MAS NMR Spectroscopy

Journal Article · 2016 · Journal of Physical Chemistry. C · OSTI ID:1462348

Gunther, William R.; Michaelis, Vladimir K.; Griffin, Robert G.; +1 more

Title: Quantification and Statistical Analysis of Errors Related to the Approximate Description of Active Site Models in Metal‐Exchanged Zeolites

Citation Formats

References (86)

Similar Records

Related Subjects