Computational Predictions and Experimental Validation of Alkane Oxidative Dehydrogenation by Fe 2 M MOF Nodes

Barona, Melissa; Ahn, Sol; Morris, William; Hoover, William; Notestein, Justin M.; Farha, Omar K.; Snurr, Randall Q.

doi:10.1021/acscatal.9b03932

Computational Predictions and Experimental Validation of Alkane Oxidative Dehydrogenation by Fe ₂ M MOF Nodes

Journal Article · Wed Dec 11 04:00:00 EST 2019 · ACS Catalysis

DOI:https://doi.org/10.1021/acscatal.9b03932· OSTI ID:1767647

^[1]; ; Morris, William ^[2]; Hoover, William ^[2]; ; ^[2];

OSTI
NuMat Technologies, 8025 Lamon Avenue, Skokie, Illinois 60077, United States

Not provided.

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research Center for Inorganometallic Catalyst Design (ICDC); Univ. of California, Oakland, CA (United States); Univ. of Minnesota, Minneapolis, MN (United States)

Sponsoring Organization:: USDOE SC Office of Basic Energy Sciences (SC-22)

DOE Contract Number:: SC0012702; AC02-05CH11231

OSTI ID:: 1767647

Journal Information:: ACS Catalysis, Journal Name: ACS Catalysis Journal Issue: 2 Vol. 10; ISSN 2155-5435

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

References (57)

Theoretical Overview of Methane Hydroxylation by Copper–Oxygen Species in Enzymatic and Zeolitic Catalysts Mahyuddin, M. Haris; Shiota, Yoshihito; Staykov, Aleksandar Accounts of Chemical Research, Vol. 51, Issue 10 https://doi.org/10.1021/acs.accounts.8b00236	journal	September 2018
Conversion of methane to methanol on copper-containing small-pore zeolites and zeotypes Wulfers, M. J.; Teketel, S.; Ipek, B. Chemical Communications, Vol. 51, Issue 21 https://doi.org/10.1039/C4CC09645B	journal	January 2015
Size-Dependent Catalytic Activity of Supported Vanadium Oxide Species: Oxidative Dehydrogenation of Propane Rozanska, Xavier; Fortrie, Remy; Sauer, Joachim Journal of the American Chemical Society, Vol. 136, Issue 21 https://doi.org/10.1021/ja503130z	journal	May 2014
Direct catalytic oxidation of methane to methanol — a review Foster, Neil R. Applied Catalysis, Vol. 19, Issue 1 https://doi.org/10.1016/S0166-9834(00)82665-2	journal	January 1985
Aspects of Methane Chemistry Crabtree, Robert H. Chemical Reviews, Vol. 95, Issue 4 https://doi.org/10.1021/cr00036a005	journal	June 1995
Structure and nuclearity of active sites in Fe-zeolites: comparison with iron sites in enzymes and homogeneous catalysts Zecchina, Adriano; Rivallan, Micka?l; Berlier, Gloria Physical Chemistry Chemical Physics, Vol. 9, Issue 27 https://doi.org/10.1039/b703445h	journal	January 2007
Computationally Guided Discovery of a Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization Bernales, Varinia; League, Aaron B.; Li, Zhanyong The Journal of Physical Chemistry C, Vol. 120, Issue 41 https://doi.org/10.1021/acs.jpcc.6b07362	journal	October 2016
[M ₃ (μ ₃ -O)(O ₂ CR) ₆ ] and related trigonal prisms: versatile molecular building blocks for crystal engineering of metal–organic material platforms Schoedel, Alexander; Zaworotko, Michael J. Chem. Sci., Vol. 5, Issue 4 https://doi.org/10.1039/C4SC00171K	journal	January 2014
Using Predefined M ₃ (μ ₃ -O) Clusters as Building Blocks for an Isostructural Series of Metal–Organic Frameworks Peng, Li; Asgari, Mehrdad; Mieville, Pascal ACS Applied Materials & Interfaces, Vol. 9, Issue 28 https://doi.org/10.1021/acsami.7b06041	journal	July 2017
Kinetics and mechanism of cyclohexane oxidation on MnAPO-5 catalysts☆ Moden, B.; Zhan, B.; Dakka, J. Journal of Catalysis, Vol. 239, Issue 2 https://doi.org/10.1016/j.jcat.2006.02.006	journal	April 2006
Direct accessibility of mixed-metal ( iii / ii ) acid sites through the rational synthesis of porous metal carboxylates Wongsakulphasatch, S.; Nouar, F.; Rodriguez, J. Chemical Communications, Vol. 51, Issue 50 https://doi.org/10.1039/C5CC02550H	journal	January 2015
Metal–Organic Frameworks as Efficient Materials for Drug Delivery Horcajada, Patricia; Serre, Christian; Vallet-Regí, María Angewandte Chemie International Edition, Vol. 45, Issue 36, p. 5974-5978 https://doi.org/10.1002/anie.200601878	journal	September 2006
Metal–organic and covalent organic frameworks as single-site catalysts Rogge, S. M. J.; Bavykina, A.; Hajek, J. Chemical Society Reviews, Vol. 46, Issue 11 https://doi.org/10.1039/C7CS00033B	journal	January 2017
Understanding trends in C–H bond activation in heterogeneous catalysis Latimer, Allegra A.; Kulkarni, Ambarish R.; Aljama, Hassan Nature Materials, Vol. 16, Issue 2 https://doi.org/10.1038/nmat4760	journal	October 2016
Giant Pores in a Chromium 2,6-Naphthalenedicarboxylate Open-Framework Structure with MIL-101 Topology Sonnauer, Andreas; Hoffmann, Frank; Fröba, Michael Angewandte Chemie International Edition, Vol. 48, Issue 21 https://doi.org/10.1002/anie.200805980	journal	May 2009
Theoretical Insights into the Selective Oxidation of Methane to Methanol in Copper-Exchanged Mordenite Zhao, Zhi-Jian; Kulkarni, Ambarish; Vilella, Laia ACS Catalysis, Vol. 6, Issue 6 https://doi.org/10.1021/acscatal.6b00440	journal	May 2016
Methane Oxidation to Methanol Catalyzed by Cu-Oxo Clusters Stabilized in NU-1000 Metal–Organic Framework Ikuno, Takaaki; Zheng, Jian; Vjunov, Aleksei Journal of the American Chemical Society, Vol. 139, Issue 30 https://doi.org/10.1021/jacs.7b02936	journal	July 2017
Catalysis and photocatalysis by metal organic frameworks Dhakshinamoorthy, Amarajothi; Li, Zhaohui; Garcia, Hermenegildo Chemical Society Reviews, Vol. 47, Issue 22 https://doi.org/10.1039/C8CS00256H	journal	January 2018
Small-Molecule Adsorption in Open-Site Metal–Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design Lee, Kyuho; Howe, Joshua D.; Lin, Li-Chiang Chemistry of Materials, Vol. 27, Issue 3, p. 668-678 https://doi.org/10.1021/cm502760q	journal	January 2015
Catalytic conversion of methane to methanol on Cu-SSZ-13 using N ₂ O as oxidant Ipek, B.; Lobo, R. F. Chemical Communications, Vol. 52, Issue 91 https://doi.org/10.1039/C6CC07893A	journal	January 2016
Unraveling reaction networks behind the catalytic oxidation of methane with H ₂ O ₂ over a mixed-metal MIL-53(Al,Fe) MOF catalyst Szécsényi, Ágnes; Li, Guanna; Gascon, Jorge Chemical Science, Vol. 9, Issue 33 https://doi.org/10.1039/C8SC02376J	journal	January 2018
Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal–organic frameworks Feng, Dawei; Wang, Kecheng; Wei, Zhangwen Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms6723	journal	December 2014
Cyclohexane oxidative dehydrogenation over copper oxide catalysts Nauert, Scott L.; Schax, Fabian; Limberg, Christian Journal of Catalysis, Vol. 341 https://doi.org/10.1016/j.jcat.2016.07.002	journal	September 2016
Synthesis and catalytic properties of MIL-100(Fe), an iron( iii ) carboxylate with large pores Horcajada, Patricia; Surblé, Suzy; Serre, Christian Chem. Commun., Issue 27 https://doi.org/10.1039/B704325B	journal	January 2007
Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis Bernales, Varinia; Ortuño, Manuel A.; Truhlar, Donald G. ACS Central Science, Vol. 4, Issue 1 https://doi.org/10.1021/acscentsci.7b00500	journal	December 2017
Methane to Methanol: Structure–Activity Relationships for Cu-CHA Pappas, Dimitrios K.; Borfecchia, Elisa; Dyballa, Michael Journal of the American Chemical Society, Vol. 139, Issue 42 https://doi.org/10.1021/jacs.7b06472	journal	October 2017
The Essential Role of Bond Energetics in C–H Activation/Functionalization Xue, Xiao-Song; Ji, Pengju; Zhou, Biying Chemical Reviews, Vol. 117, Issue 13 https://doi.org/10.1021/acs.chemrev.6b00664	journal	March 2017
Viewpoint on the Partial Oxidation of Methane to Methanol Using Cu- and Fe-Exchanged Zeolites Dinh, Kimberly T.; Sullivan, Mark M.; Serna, Pedro ACS Catalysis, Vol. 8, Issue 9 https://doi.org/10.1021/acscatal.8b01180	journal	August 2018
Oxidation of ethane to ethanol by N2O in a metal–organic framework with coordinatively unsaturated iron(II) sites Xiao, Dianne J.; Bloch, Eric D.; Mason, Jarad A. Nature Chemistry, Vol. 6, Issue 7 https://doi.org/10.1038/nchem.1956	journal	May 2014
Evidence for Copper Dimers in Low-Loaded CuO _x /SiO ₂ Catalysts for Cyclohexane Oxidative Dehydrogenation Nauert, Scott L.; Rosen, Andrew S.; Kim, Hacksung ACS Catalysis, Vol. 8, Issue 10 https://doi.org/10.1021/acscatal.8b02532	journal	September 2018
Metal–Organic Frameworks for Heterogeneous Basic Catalysis Zhu, Li; Liu, Xiao-Qin; Jiang, Hai-Long Chemical Reviews, Vol. 117, Issue 12 https://doi.org/10.1021/acs.chemrev.7b00091	journal	May 2017
Molecular understandings on the activation of light hydrocarbons over heterogeneous catalysts Zhao, Zhi-Jian; Chiu, Cheng-chau; Gong, Jinlong Chemical Science, Vol. 6, Issue 8 https://doi.org/10.1039/C5SC01227A	journal	January 2015
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions Zhao, Yan; Truhlar, Donald G. The Journal of Chemical Physics, Vol. 125, Issue 19, Article No. 194101 https://doi.org/10.1063/1.2370993	journal	November 2006
MIL-101 as Reusable Solid Catalyst for Autoxidation of Benzylic Hydrocarbons in the Absence of Additional Oxidizing Reagents Santiago-Portillo, Andrea; Navalón, Sergio; Cirujano, Francisco G. ACS Catalysis, Vol. 5, Issue 6 https://doi.org/10.1021/acscatal.5b00411	journal	April 2015
Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation Ribeiro, Raphael F.; Marenich, Aleksandr V.; Cramer, Christopher J. The Journal of Physical Chemistry B, Vol. 115, Issue 49 https://doi.org/10.1021/jp205508z	journal	December 2011
Direct Methane to Methanol: The Selectivity–Conversion Limit and Design Strategies Latimer, Allegra A.; Kakekhani, Arvin; Kulkarni, Ambarish R. ACS Catalysis, Vol. 8, Issue 8 https://doi.org/10.1021/acscatal.8b00220	journal	June 2018
Quantum Chemical Characterization of Structural Single Fe(II) Sites in MIL-Type Metal–Organic Frameworks for the Oxidation of Methane to Methanol and Ethane to Ethanol Vitillo, Jenny G.; Bhan, Aditya; Cramer, Christopher J. ACS Catalysis, Vol. 9, Issue 4 https://doi.org/10.1021/acscatal.8b04813	journal	January 2019
Direct Conversion of Methane to Methanol under Mild Conditions over Cu-Zeolites and beyond Tomkins, Patrick; Ranocchiari, Marco; van Bokhoven, Jeroen A. Accounts of Chemical Research, Vol. 50, Issue 2 https://doi.org/10.1021/acs.accounts.6b00534	journal	January 2017
Stable Metal–Organic Framework-Supported Niobium Catalysts Ahn, Sol; Thornburg, Nicholas E.; Li, Zhanyong Inorganic Chemistry, Vol. 55, Issue 22 https://doi.org/10.1021/acs.inorgchem.6b02103	journal	October 2016
Quantum chemical characterization of the mechanism of an iron-based water oxidation catalyst Ertem, Mehmed Z.; Gagliardi, Laura; Cramer, Christopher J. Chemical Science, Vol. 3, Issue 4 https://doi.org/10.1039/c2sc01030e	journal	January 2012
C–H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level Simons, Matthew C.; Ortuño, Manuel A.; Bernales, Varinia ACS Catalysis, Vol. 8, Issue 4 https://doi.org/10.1021/acscatal.8b00012	journal	February 2018
The preparation of an ultrastable mesoporous Cr( iii )-MOF via reductive labilization Lian, Xizhen; Feng, Dawei; Chen, Ying-Pin Chemical Science, Vol. 6, Issue 12 https://doi.org/10.1039/C5SC02587G	journal	January 2015
Design of a Metal–Organic Framework with Enhanced Back Bonding for Separation of N ₂ and CH ₄ Lee, Kyuho; Isley, William C.; Dzubak, Allison L. Journal of the American Chemical Society, Vol. 136, Issue 2 https://doi.org/10.1021/ja4102979	journal	December 2013
Pushing the Limits on Metal–Organic Frameworks as a Catalyst Support: NU-1000 Supported Tungsten Catalysts for o -Xylene Isomerization and Disproportionation Ahn, Sol; Nauert, Scott L.; Buru, Cassandra T. Journal of the American Chemical Society, Vol. 140, Issue 27 https://doi.org/10.1021/jacs.8b04059	journal	June 2018
Metal-Organic Frameworks as Catalysts for Oxidation Reactions Dhakshinamoorthy, Amarajothi; Asiri, Abdullah M.; Garcia, Hermenegildo Chemistry - A European Journal, Vol. 22, Issue 24 https://doi.org/10.1002/chem.201505141	journal	April 2016
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
Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)–Oxo Sites in Magnesium-Diluted Fe ₂ (dobdc) Verma, Pragya; Vogiatzis, Konstantinos D.; Planas, Nora Journal of the American Chemical Society, Vol. 137, Issue 17 https://doi.org/10.1021/jacs.5b00382	journal	April 2015
Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane to Methanol Conversion by Fe ^IV ═O Gani, Terry Z. H.; Kulik, Heather J. ACS Catalysis, Vol. 8, Issue 2 https://doi.org/10.1021/acscatal.7b03597	journal	January 2018
Cation-exchanged zeolites for the selective oxidation of methane to methanol Kulkarni, Ambarish R.; Zhao, Zhi-Jian; Siahrostami, Samira Catalysis Science & Technology, Vol. 8, Issue 1 https://doi.org/10.1039/C7CY01229B	journal	January 2018
Adsorption on Fe-MOF-74 for C1–C3 Hydrocarbon Separation Verma, Pragya; Xu, Xuefei; Truhlar, Donald G. The Journal of Physical Chemistry C, Vol. 117, Issue 24 https://doi.org/10.1021/jp402884h	journal	June 2013
Structure–Activity Relationships That Identify Metal–Organic Framework Catalysts for Methane Activation Rosen, Andrew S.; Notestein, Justin M.; Snurr, Randall Q. ACS Catalysis, Vol. 9, Issue 4 https://doi.org/10.1021/acscatal.8b05178	journal	March 2019
Auxiliary basis sets to approximate Coulomb potentials Eichkorn, Karin; Treutler, Oliver; Öhm, Holger Chemical Physics Letters, Vol. 240, Issue 4 https://doi.org/10.1016/0009-2614(95)00621-A	journal	June 1995
Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials Eichkorn, Karin; Weigend, Florian; Treutler, Oliver Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4 https://doi.org/10.1007/s002140050244	journal	October 1997
Critical Literature Review of the Kinetics for the Oxidative Dehydrogenation of Propane over Well-Defined Supported Vanadium Oxide Catalysts Carrero, C. A.; Schloegl, R.; Wachs, I. E. ACS Catalysis, Vol. 4, Issue 10 https://doi.org/10.1021/cs5003417	journal	September 2014
Evolution of Iron States and Formation of α-Sites upon Activation of FeZSM-5 Zeolites Dubkov, K. A.; Ovanesyan, N. S.; Shteinman, A. A. Journal of Catalysis, Vol. 207, Issue 2 https://doi.org/10.1006/jcat.2002.3552	journal	April 2002
Postsynthetic Modifications of Iron-Carboxylate Nanoscale Metal−Organic Frameworks for Imaging and Drug Delivery Taylor-Pashow, Kathryn M. L.; Della Rocca, Joseph; Xie, Zhigang Journal of the American Chemical Society, Vol. 131, Issue 40 https://doi.org/10.1021/ja906198y	journal	September 2009
Oxidative dehydrogenation of cyclohexane over alumina-supported vanadium oxide nanoliths Feng, H.; Elam, J. W.; Libera, J. A. Journal of Catalysis, Vol. 269, Issue 2 https://doi.org/10.1016/j.jcat.2009.11.026	journal	February 2010

Similar Records

Exploring the Computational Aspects of Propylene Oligomerization Catalysis Using M′₂M Type Trimetallic MOF Nodes

Journal Article · Wed Sep 25 20:00:00 EDT 2024 · Journal of Physical Chemistry. C · OSTI ID:2569920

Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal–Organic Framework

Journal Article · Thu Oct 17 00:00:00 EDT 2019 · Journal of the American Chemical Society · OSTI ID:1575031

Serendipity in Catalysis Research: Boron-Based Materials for Alkane Oxidative Dehydrogenation

Journal Article · Wed Sep 12 00:00:00 EDT 2018 · Accounts of Chemical Research · OSTI ID:1612785

Related Subjects

catalysis (heterogeneous)
materials and chemistry by design
synthesis (novel materials)

Computational Predictions and Experimental Validation of Alkane Oxidative Dehydrogenation by Fe 2 M MOF Nodes

Citation Formats

References (57)

Similar Records

Related Subjects

Computational Predictions and Experimental Validation of Alkane Oxidative Dehydrogenation by Fe ₂ M MOF Nodes