Ethylene production by direct conversion of methane over isolated single active centers

Toraman, Hilal Ezgi; Alexopoulos, Konstantinos; Oh, Su Cheun; Cheng, Sichao; Liu, Dongxia; Vlachos, Dionisios G.

doi:10.1016/j.cej.2021.130493

Title: Ethylene production by direct conversion of methane over isolated single active centers

Journal Article · 31 August 2021 · Chemical Engineering Journal

DOI: https://doi.org/10.1016/j.cej.2021.130493 · OSTI ID:1786372

Toraman, Hilal Ezgi; Alexopoulos, Konstantinos; Oh, Su Cheun; Cheng, Sichao; Liu, Dongxia; Vlachos, Dionisios G.

Not Available

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

OSTI ID:: 1786372

Journal Information:: Chemical Engineering Journal, Journal Name: Chemical Engineering Journal Journal Issue: P3 Vol. 420; ISSN 1385-8947

Publisher:: ElsevierCopyright Statement

Country of Publication:: Switzerland

Language:: English

References (72)

The Catalytic Oxidative Coupling of Methane Lunsford, Jack H. Angewandte Chemie International Edition in English, Vol. 34, Issue 9 https://doi.org/10.1002/anie.199509701	journal	May 1995
Rate and Selectivity Enhancements Mediated by OH Radicals in the Oxidative Coupling of Methane Catalyzed by Mn/Na ₂ WO ₄ /SiO ₂ Takanabe, Kazuhiro; Iglesia, Enrique Angewandte Chemie International Edition, Vol. 47, Issue 40 https://doi.org/10.1002/anie.200802608	journal	September 2008
Conversion of Methanol to Hydrocarbons: How Zeolite Cavity and Pore Size Controls Product Selectivity Olsbye, Unni; Svelle, Stian; Bjørgen, Morten Angewandte Chemie International Edition, Vol. 51, Issue 24, p. 5810-5831 https://doi.org/10.1002/anie.201103657	journal	April 2012
Hydrogen-Permeable Tubular Membrane Reactor: Promoting Conversion and Product Selectivity for Non-Oxidative Activation of Methane over an Fe©SiO ₂ Catalyst Sakbodin, Mann; Wu, Yiqing; Oh, Su Cheun Angewandte Chemie International Edition, Vol. 55, Issue 52 https://doi.org/10.1002/anie.201609991	journal	November 2016
Direct Non‐Oxidative Methane Conversion in a Millisecond Catalytic Wall Reactor Oh, Su Cheun; Schulman, Emily; Zhang, Junyan Angewandte Chemie International Edition, Vol. 58, Issue 21 https://doi.org/10.1002/anie.201903000	journal	April 2019
Unravelling the Enigma of Nonoxidative Conversion of Methane on Iron Single‐Atom Catalysts Liu, Yuan; Liu, Jin‐Cheng; Li, Teng‐Hao Angewandte Chemie International Edition, Vol. 59, Issue 42 https://doi.org/10.1002/anie.202003908	journal	August 2020
H2-Induced Reconstruction of Supported Pt Clusters: Metal-Support Interaction versus Surface Hydride Mager-Maury, Christophe; Bonnard, Gaëtan; Chizallet, Céline ChemCatChem, Vol. 3, Issue 1 https://doi.org/10.1002/cctc.201000324	journal	December 2010
Enhancement of Molybdenum/ZSM-5 Catalysts in Methane Aromatization by the Addition of Iron Promoters and by Reduction/Carburization Pretreatment Sridhar, Apoorva; Rahman, Mustafizur; Khatib, Sheima J. ChemCatChem, Vol. 10, Issue 12 https://doi.org/10.1002/cctc.201800002	journal	May 2018
Non‐oxidative Methane Coupling over Silica versus Silica‐Supported Iron(II) Single Sites Šot, Petr; Newton, Mark A.; Baabe, Dirk Chemistry – A European Journal, Vol. 26, Issue 36 https://doi.org/10.1002/chem.202001139	journal	June 2020
Oxidative Methane Upgrading Hammond, Ceri; Conrad, Sabrina; Hermans, Ive ChemSusChem, Vol. 5, Issue 9 https://doi.org/10.1002/cssc.201200299	journal	July 2012
Promotional Effect of Cr in Sulfated Zirconia‐Based Mo Catalyst for Methane Dehydroaromatization Abedin, Md Ashraful; Kanitkar, Swarom; Bhattar, Srikar Energy Technology, Vol. 8, Issue 8 https://doi.org/10.1002/ente.201900555	journal	August 2019
Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006
Surface chemkin: A general formalism and software for analyzing heterogeneous chemical kinetics at a gas-surface interface Coltrin, Michael E.; Kee, Robert J.; Rupley, Fran M. International Journal of Chemical Kinetics, Vol. 23, Issue 12 https://doi.org/10.1002/kin.550231205	journal	December 1991
Oxidative coupling of methane: An inherent limit to selectivity? Labinger, Jay A. Catalysis Letters, Vol. 1, Issue 11 https://doi.org/10.1007/BF00766166	journal	January 1988
Species rank in reaction pathways: Application of Delplot analysis Bhore, Nazeer A.; Klein, Michael T.; Bischoff, Kenneth B. Chemical Engineering Science, Vol. 45, Issue 8 https://doi.org/10.1016/0009-2509(90)80084-R	journal	January 1990
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
Design and optimization of catalysts and membrane reactors for the non-oxidative conversion of methane Li, Lin; Borry, Richard W.; Iglesia, Enrique Chemical Engineering Science, Vol. 57, Issue 21 https://doi.org/10.1016/S0009-2509(02)00314-7	journal	November 2002
The Fischer–Tropsch process: 1950–2000 Dry, Mark E. Catalysis Today, Vol. 71, Issue 3-4 https://doi.org/10.1016/S0920-5861(01)00453-9	journal	January 2002
Short history and present trends of Fischer–Tropsch synthesis Schulz, Hans Applied Catalysis A: General, Vol. 186, Issue 1-2 https://doi.org/10.1016/S0926-860X(99)00160-X	journal	October 1999
Methane dehydroaromatization over molybdenum supported on sulfated zirconia catalysts Kanitkar, Swarom; Abedin, Md Ashraful; Bhattar, Srikar Applied Catalysis A: General, Vol. 575 https://doi.org/10.1016/j.apcata.2019.01.013	journal	April 2019
Bimetallic Mo-Co/ZSM-5 and Mo-Ni/ZSM-5 catalysts for methane dehydroaromatization: A study of the effect of pretreatment and metal loadings on the catalytic behavior Sridhar, Apoorva; Rahman, Mustafizur; Infantes-Molina, Antonia Applied Catalysis A: General, Vol. 589 https://doi.org/10.1016/j.apcata.2019.117247	journal	January 2020
Direct conversion of methane to fuels and chemicals Holmen, Anders Catalysis Today, Vol. 142, Issue 1-2, p. 2-8 https://doi.org/10.1016/j.cattod.2009.01.004	journal	April 2009
Sulfated hafnia as a support for Mo oxide: A novel catalyst for methane dehydroaromatization Abedin, Md Ashraful; Kanitkar, Swarom; Bhattar, Srikar Catalysis Today, Vol. 343 https://doi.org/10.1016/j.cattod.2019.02.021	journal	March 2020
Characterization of amorphous silica based catalysts using DFT computational methods Tielens, Frederik; Gierada, Maciej; Handzlik, Jarosław Catalysis Today, Vol. 354 https://doi.org/10.1016/j.cattod.2019.03.062	journal	September 2020
A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior Salciccioli, M.; Stamatakis, M.; Caratzoulas, S. Chemical Engineering Science, Vol. 66, Issue 19 https://doi.org/10.1016/j.ces.2011.05.050	journal	October 2011
Fundamentally-based kinetic model for propene pyrolysis Wang, Kun; Villano, Stephanie M.; Dean, Anthony M. Combustion and Flame, Vol. 162, Issue 12 https://doi.org/10.1016/j.combustflame.2015.08.012	journal	December 2015
A Python Multiscale Thermochemistry Toolbox (pMuTT) for thermochemical and kinetic parameter estimation Lym, Jonathan; Wittreich, Gerhard R.; Vlachos, Dionisios G. Computer Physics Communications, Vol. 247 https://doi.org/10.1016/j.cpc.2019.106864	journal	February 2020
Hydrocarbon pyrolysis with a methane focus: A review on the catalytic effect and the coke production Fau, Guillaume; Gascoin, Nicolas; Steelant, Johan Journal of Analytical and Applied Pyrolysis, Vol. 108 https://doi.org/10.1016/j.jaap.2014.05.022	journal	July 2014
Microkinetic modeling of spatially resolved autothermal CH4 catalytic partial oxidation experiments over Rh-coated foams Donazzi, A.; Maestri, M.; Michael, B. C. Journal of Catalysis, Vol. 275, Issue 2 https://doi.org/10.1016/j.jcat.2010.08.007	journal	October 2010
DFT-driven multi-site microkinetic modeling of ethanol conversion to ethylene and diethyl ether on γ-Al2O3(1 1 1) Christiansen, Matthew A.; Mpourmpakis, Giannis; Vlachos, Dionisios G. Journal of Catalysis, Vol. 323 https://doi.org/10.1016/j.jcat.2014.12.024	journal	March 2015
DFT-based microkinetic modeling of ethanol dehydration in H-ZSM-5 Alexopoulos, Konstantinos; John, Mathew; Van der Borght, Kristof Journal of Catalysis, Vol. 339 https://doi.org/10.1016/j.jcat.2016.04.020	journal	July 2016
Increasing the catalytic stability by optimizing the formation of zeolite-supported Mo carbide species ex situ for methane dehydroaromatization Rahman, Mustafizur; Infantes-Molina, Antonia; Boubnov, Alexey Journal of Catalysis, Vol. 375 https://doi.org/10.1016/j.jcat.2019.06.002	journal	July 2019
Direct experimental detection of hydrogen radicals in non-oxidative methane catalytic reaction Hao, Jianqi; Schwach, Pierre; Li, Lulu Journal of Energy Chemistry, Vol. 52 https://doi.org/10.1016/j.jechem.2020.04.001	journal	January 2021
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
A General Framework for the Evaluation of Direct Nonoxidative Methane Conversion Strategies Huang, Kefeng; Miller, James B.; Huber, George W. Joule, Vol. 2, Issue 2 https://doi.org/10.1016/j.joule.2018.01.001	journal	February 2018
Methane aromatisation based upon elementary steps: Kinetic and catalyst descriptors Wong, Kae S.; Thybaut, Joris W.; Tangstad, Elisabeth Microporous and Mesoporous Materials, Vol. 164 https://doi.org/10.1016/j.micromeso.2012.07.002	journal	December 2012
Desilication and silylation of Mo/HZSM-5 for methane dehydroaromatization Tempelman, Christiaan H. L.; de Rodrigues, Victor O.; van Eck, Ernst R. H. Microporous and Mesoporous Materials, Vol. 203 https://doi.org/10.1016/j.micromeso.2014.10.020	journal	February 2015
Progress in the direct catalytic conversion of methane to fuels and chemicals Karakaya, Canan; Kee, Robert J. Progress in Energy and Combustion Science, Vol. 55 https://doi.org/10.1016/j.pecs.2016.04.003	journal	July 2016
Direct Conversion of Methane to Value-Added Chemicals over Heterogeneous Catalysts: Challenges and Prospects Schwach, Pierre; Pan, Xiulian; Bao, Xinhe Chemical Reviews, Vol. 117, Issue 13 https://doi.org/10.1021/acs.chemrev.6b00715	journal	March 2017
Cooperative Catalysis by Multiple Active Centers in Nonoxidative Conversion of Methane Li, Teng-Hao; Yan, Ming; Liu, Yuan The Journal of Physical Chemistry C, Vol. 124, Issue 25 https://doi.org/10.1021/acs.jpcc.0c01422	journal	May 2020
DFT Investigation into Alumina ALD Growth Inhibition on Hydroxylated Amorphous Silica Surface Sandupatla, Aditya Shankar; Alexopoulos, Konstantinos; Reyniers, Marie-Françoise The Journal of Physical Chemistry C, Vol. 119, Issue 32 https://doi.org/10.1021/acs.jpcc.5b05261	journal	July 2015
Methanol to Olefins (MTO): From Fundamentals to Commercialization Tian, Peng; Wei, Yingxu; Ye, Mao ACS Catalysis, Vol. 5, Issue 3 https://doi.org/10.1021/acscatal.5b00007	journal	February 2015
Strategies for the Direct Catalytic Valorization of Methane Using Heterogeneous Catalysis: Challenges and Opportunities Olivos-Suarez, Alma I.; Szécsényi, Àgnes; Hensen, Emiel J. M. ACS Catalysis, Vol. 6, Issue 5 https://doi.org/10.1021/acscatal.6b00428	journal	April 2016
Methane Dehydroaromatization by Mo/HZSM-5: Mono- or Bifunctional Catalysis? Kosinov, Nikolay; Coumans, Ferdy J. A. G.; Uslamin, Evgeny A. ACS Catalysis, Vol. 7, Issue 1 https://doi.org/10.1021/acscatal.6b02497	journal	December 2016
The Positive Role of Hydrogen on the Dehydrogenation of Propane on Pt(111) Saerens, Stephanie; Sabbe, Maarten K.; Galvita, Vladimir V. ACS Catalysis, Vol. 7, Issue 11 https://doi.org/10.1021/acscatal.7b01584	journal	October 2017
Nonoxidative Direct Conversion of Methane on Silica-Based Iron Catalysts: Effect of Catalytic Surface Han, Seung Ju; Lee, Sung Woo; Kim, Hyun Woo ACS Catalysis, Vol. 9, Issue 9 https://doi.org/10.1021/acscatal.9b01643	journal	July 2019
A comprehensive mechanism for the Fischer-Tropsch synthesis Rofer-DePoorter, Cheryl K. Chemical Reviews, Vol. 81, Issue 5 https://doi.org/10.1021/cr00045a002	journal	October 1981
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
Coke Formation in the Thermal Cracking of Hydrocarbons. 4. Modeling of Coke Formation in Naphtha Cracking Reyniers, Geert C.; Froment, Gilbert F.; Kopinke, Frank-Dieter Industrial & Engineering Chemistry Research, Vol. 33, Issue 11 https://doi.org/10.1021/ie00035a009	journal	November 1994
The delplot technique: a new method for reaction pathway analysis Bhore, Nazeer A.; Klein, Michael T.; Bischoff, Kenneth B. Industrial & Engineering Chemistry Research, Vol. 29, Issue 2 https://doi.org/10.1021/ie00098a025	journal	February 1990
Oxidative Coupling of Methane: A Microkinetic Model Accounting for Intraparticle Surface-Intermediates Concentration Profiles Kechagiopoulos, Panagiotis N.; Thybaut, Joris W.; Marin, Guy B. Industrial & Engineering Chemistry Research, Vol. 53, Issue 5 https://doi.org/10.1021/ie403160s	journal	December 2013
A reexamination of the chemisorption of trimethylaluminum on silica Bartram, M. E.; Michalske, T. A.; Rogers, J. W. The Journal of Physical Chemistry, Vol. 95, Issue 11 https://doi.org/10.1021/j100164a054	journal	May 1991
Mechanistic studies on the oxidative coupling of methane Labinger, Jay A.; Ott, Kevin C. The Journal of Physical Chemistry, Vol. 91, Issue 11 https://doi.org/10.1021/j100295a003	journal	May 1987
Thermodynamic Consistency in Microkinetic Development of Surface Reaction Mechanisms Mhadeshwar, A. B.; Wang, H.; Vlachos, D. G. The Journal of Physical Chemistry B, Vol. 107, Issue 46 https://doi.org/10.1021/jp034954y	journal	November 2003
A Combined DFT and Statistical Mechanics Study for the CO Oxidation on the Au ₁₀ ^–1 Cluster Nikbin, Nima; Mpourmpakis, Giannis; Vlachos, Dionisios G. The Journal of Physical Chemistry C, Vol. 115, Issue 41 https://doi.org/10.1021/jp206820t	journal	September 2011
Periodic DFT Study of Benzene Adsorption on Pd(100) and Pd(110) at Medium and Saturation Coverage Canduela-Rodriguez, Gonzalo; Sabbe, Maarten K.; Reyniers, Marie-Françoise The Journal of Physical Chemistry C, Vol. 118, Issue 37 https://doi.org/10.1021/jp506158c	journal	September 2014
Evidence of radical chemistry in catalytic methane oxybromination Paunović, Vladimir; Hemberger, Patrick; Bodi, Andras Nature Catalysis, Vol. 1, Issue 5 https://doi.org/10.1038/s41929-018-0071-z	journal	May 2018
Mechanistic and microkinetic study of non-oxidative methane coupling on a single-atom iron catalyst Kim, Seok Ki; Kim, Hyun Woo; Han, Seung Ju Communications Chemistry, Vol. 3, Issue 1 https://doi.org/10.1038/s42004-020-0306-1	journal	May 2020
Thermodynamic study of benzene and hydrogen coadsorption on Pd(111) Canduela-Rodriguez, Gonzalo; Sabbe, Maarten K.; Reyniers, Marie-Françoise Phys. Chem. Chem. Phys., Vol. 16, Issue 43 https://doi.org/10.1039/C4CP02991G	journal	January 2014
Methane activation: the past and future Tang, Pei; Zhu, Qingjun; Wu, Zhaoxuan Energy Environ. Sci., Vol. 7, Issue 8 https://doi.org/10.1039/C4EE00604F	journal	January 2014
Methane conversion into different hydrocarbons or oxygenates: current status and future perspectives in catalyst development and reactor operation Kondratenko, Evgenii V.; Peppel, Tim; Seeburg, Dominik Catalysis Science & Technology, Vol. 7, Issue 2 https://doi.org/10.1039/C6CY01879C	journal	January 2017
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
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points Henkelman, Graeme; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22 https://doi.org/10.1063/1.1323224	journal	December 2000
Assessment of ten DFT methods in predicting structures of sheet silicates: Importance of dispersion corrections Tunega, Daniel; Bučko, Tomáš; Zaoui, Ali The Journal of Chemical Physics, Vol. 137, Issue 11 https://doi.org/10.1063/1.4752196	journal	September 2012
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
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation Perdew, John P.; Chevary, J. A.; Vosko, S. H. Physical Review B, Vol. 46, Issue 11 https://doi.org/10.1103/PhysRevB.46.6671	journal	September 1992
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
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
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
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
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
Direct, Nonoxidative Conversion of Methane to Ethylene, Aromatics, and Hydrogen Guo, X.; Fang, G.; Li, G. Science, Vol. 344, Issue 6184 https://doi.org/10.1126/science.1253150	journal	May 2014

Similar Records

Ethylene production by direct conversion of methane over isolated single active centers

Journal Article · 2021 · Chemical Engineering Journal · OSTI ID:1849316

Toraman, Hilal Ezgi; Alexopoulos, Konstantinos; Oh, Su Cheun; +3 more

Direct Conversion of Methane to Ethylene and Acetylene over an Iron-Based Metal–Organic Framework

Journal Article · 2023 · Journal of the American Chemical Society · OSTI ID:2471495

Ma, Yujie; Han, Xue; Xu, Shaojun; +23 more

Union Carbide pursuing direct conversion of methane to ethylene

Journal Article · 1988 · Chem. Eng. News; (United States) · OSTI ID:6962875

Haggin, J

Title: Ethylene production by direct conversion of methane over isolated single active centers

Citation Formats

References (72)

Similar Records

Related Subjects