Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation

Ortuño, Manuel A.; Bernales, Varinia; Gagliardi, Laura; Cramer, Christopher J.

doi:10.1021/acs.jpcc.6b06381

Title: Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation

Journal Article · Mon Oct 10 00:00:00 EDT 2016 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.6b06381· OSTI ID:1388759

Ortuño, Manuel A. ^[1]; Bernales, Varinia ^[1]; Gagliardi, Laura ^[1]; Cramer, Christopher J. ^[1]

Univ. of Minnesota, Minneapolis, MN (United States)

Metal–organic frameworks (MOF) are a versatile family of mesoporous materials that can be used as solid supports to design well-defined catalytic sites. Herein we employ density functional theory (DFT) to evaluate first-row transition metals deposited on the MOF NU-1000 for acceptorless alcohol dehydrogenation, a reaction of great interest in hydrogen production and storage. The proposed mechanism we report reveals that the MOF support plays an active role in proton-transfer processes. The computational screening of first-row transition metals highlights Ni- and Co-derivatives as potential catalysts for the title reaction.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research Center for Inorganometallic Catalyst Design (ICDC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012702

OSTI ID:: 1388759

Journal Information:: Journal of Physical Chemistry. C, Vol. 120, Issue 43; Related Information: ICDC partners with University of Minnesota(lead); Argonne National Laboratory; Clemson University; Dow Chemical Company; Northwestern University; Pacific Northwest National Laboratory; University of California Davis; University of Washington; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 33 works

Citation information provided by
Web of Science

References (92)

The Chemistry and Applications of Metal-Organic Frameworks Furukawa, H.; Cordova, K. E.; O'Keeffe, M. Science, Vol. 341, Issue 6149, p. 1230444-1230444 https://doi.org/10.1126/science.1230444	journal	August 2013
Hydrogen storage in metal–organic frameworks Murray, Leslie J.; Dincă, Mircea; Long, Jeffrey R. Chemical Society Reviews, Vol. 38, Issue 5, p. 1294-1314 https://doi.org/10.1039/b802256a	journal	January 2009
Hydrogen Storage in Metal–Organic Frameworks Suh, Myunghyun Paik; Park, Hye Jeong; Prasad, Thazhe Kootteri Chemical Reviews, Vol. 112, Issue 2, p. 782-835 https://doi.org/10.1021/cr200274s	journal	September 2011
Metal–Organic Frameworks for Separations Li, Jian-Rong; Sculley, Julian; Zhou, Hong-Cai Chemical Reviews, Vol. 112, Issue 2, p. 869-932 https://doi.org/10.1021/cr200190s	journal	September 2011
Cooperative insertion of CO2 in diamine-appended metal-organic frameworks McDonald, Thomas M.; Mason, Jarad A.; Kong, Xueqian Nature, Vol. 519, Issue 7543 https://doi.org/10.1038/nature14327	journal	March 2015
Metal–Organic Frameworks for Air Purification of Toxic Chemicals DeCoste, Jared B.; Peterson, Gregory W. Chemical Reviews, Vol. 114, Issue 11 https://doi.org/10.1021/cr4006473	journal	April 2014
Destruction of chemical warfare agents using metal–organic frameworks Mondloch, Joseph E.; Katz, Michael J.; Isley III, William C. Nature Materials, Vol. 14, Issue 5 https://doi.org/10.1038/nmat4238	journal	March 2015
Metal–organic framework materials as catalysts Lee, JeongYong; Farha, Omar K.; Roberts, John Chemical Society Reviews, Vol. 38, Issue 5, p. 1450-1459 https://doi.org/10.1039/b807080f	journal	January 2009
Metal-Organic Frameworks: Opportunities for Catalysis Farrusseng, David; Aguado, Sonia; Pinel, Catherine Angewandte Chemie International Edition, Vol. 48, Issue 41 https://doi.org/10.1002/anie.200806063	journal	September 2009
Metal–organic frameworks as catalysts: the role of metal active sites Valvekens, Pieterjan; Vermoortele, Frederik; De Vos, Dirk Catalysis Science & Technology, Vol. 3, Issue 6 https://doi.org/10.1039/c3cy20813c	journal	January 2013
Metal–organic frameworks: versatile heterogeneous catalysts for efficient catalytic organic transformations Chughtai, Adeel H.; Ahmad, Nazir; Younus, Hussein A. Chemical Society Reviews, Vol. 44, Issue 19 https://doi.org/10.1039/C4CS00395K	journal	January 2015
Origin of highly active metal–organic framework catalysts: defects? Defects! Canivet, J.; Vandichel, M.; Farrusseng, D. Dalton Transactions, Vol. 45, Issue 10 https://doi.org/10.1039/C5DT03522H	journal	January 2016
Large-scale screening of hypothetical metal–organic frameworks Wilmer, Christopher E.; Leaf, Michael; Lee, Chang Yeon Nature Chemistry, Vol. 4, Issue 2, p. 83-89 https://doi.org/10.1038/nchem.1192	journal	November 2011
Discovery, development, and functionalization of Zr( iv )-based metal–organic frameworks Kim, Min; Cohen, Seth M. CrystEngComm, Vol. 14, Issue 12 https://doi.org/10.1039/C2CE06491J	journal	January 2012
Chemical, thermal and mechanical stabilities of metal–organic frameworks Howarth, Ashlee J.; Liu, Yangyang; Li, Peng Nature Reviews Materials, Vol. 1, Issue 3 https://doi.org/10.1038/natrevmats.2015.18	journal	February 2016
Synthesis Modulation as a Tool To Increase the Catalytic Activity of Metal–Organic Frameworks: The Unique Case of UiO-66(Zr) Vermoortele, Frederik; Bueken, Bart; Le Bars, Gaëlle Journal of the American Chemical Society, Vol. 135, Issue 31 https://doi.org/10.1021/ja405078u	journal	July 2013
Vapor-Phase Metalation by Atomic Layer Deposition in a Metal–Organic Framework Mondloch, Joseph E.; Bury, Wojciech; Fairen-Jimenez, David Journal of the American Chemical Society, Vol. 135, Issue 28, p. 10294-10297 https://doi.org/10.1021/ja4050828	journal	May 2013
Defining the Proton Topology of the Zr₆-Based Metal–Organic Framework NU-1000 Planas, Nora; Mondloch, Joseph E.; Tussupbayev, Samat The Journal of Physical Chemistry Letters, Vol. 5, Issue 21, p. 3716-3723 https://doi.org/10.1021/jz501899j	journal	October 2014
A Hafnium-Based Metal–Organic Framework as an Efficient and Multifunctional Catalyst for Facile CO₂ Fixation and Regioselective and Enantioretentive Epoxide Activation Beyzavi, M. Hassan; Klet, Rachel C.; Tussupbayev, Samat Journal of the American Chemical Society, Vol. 136, Issue 45, p. 15861-15864 https://doi.org/10.1021/ja508626n	journal	October 2014
Targeted Single-Site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition Kim, In Soo; Borycz, Joshua; Platero-Prats, Ana E. Chemistry of Materials, Vol. 27, Issue 13 https://doi.org/10.1021/acs.chemmater.5b01560	journal	June 2015
A Hafnium-Based Metal–Organic Framework as a Nature-Inspired Tandem Reaction Catalyst Beyzavi, M. Hassan; Vermeulen, Nicolaas A.; Howarth, Ashlee J. Journal of the American Chemical Society, Vol. 137, Issue 42 https://doi.org/10.1021/jacs.5b08440	journal	October 2015
Atomically Precise Growth of Catalytically Active Cobalt Sulfide on Flat Surfaces and within a Metal–Organic Framework via Atomic Layer Deposition Peters, Aaron W.; Li, Zhanyong; Farha, Omar K. ACS Nano, Vol. 9, Issue 8 https://doi.org/10.1021/acsnano.5b03429	journal	July 2015
Synthetic Access to Atomically Dispersed Metals in Metal–Organic Frameworks via a Combined Atomic-Layer-Deposition-in-MOF and Metal-Exchange Approach Klet, Rachel C.; Wang, Timothy C.; Fernandez, Laura E. Chemistry of Materials, Vol. 28, Issue 4 https://doi.org/10.1021/acs.chemmater.5b04887	journal	February 2016
Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal–Organic Framework Li, Zhanyong; Schweitzer, Neil M.; League, Aaron B. Journal of the American Chemical Society, Vol. 138, Issue 6 https://doi.org/10.1021/jacs.5b12515	journal	February 2016
Metal–Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes Yang, Dong; Odoh, Samuel O.; Wang, Timothy C. Journal of the American Chemical Society, Vol. 137, Issue 23, p. 7391-7396 https://doi.org/10.1021/jacs.5b02956	journal	June 2015
Tuning Zr ₆ Metal–Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts Yang, Dong; Odoh, Samuel O.; Borycz, Joshua ACS Catalysis, Vol. 6, Issue 1 https://doi.org/10.1021/acscatal.5b02243	journal	December 2015
Cooperative Cluster Metalation and Ligand Migration in Zirconium Metal-Organic Frameworks Yuan, Shuai; Chen, Ying-Pin; Qin, Junsheng Angewandte Chemie International Edition, Vol. 54, Issue 49 https://doi.org/10.1002/anie.201505625	journal	October 2015
The Give and Take of Alcohol Activation Watson, A. J. A.; Williams, J. M. J. Science, Vol. 329, Issue 5992 https://doi.org/10.1126/science.1191843	journal	August 2010
Applications of Acceptorless Dehydrogenation and Related Transformations in Chemical Synthesis Gunanathan, C.; Milstein, D. Science, Vol. 341, Issue 6143 https://doi.org/10.1126/science.1229712	journal	July 2013
Dehydrogenation as a Substrate-Activating Strategy in Homogeneous Transition-Metal Catalysis Dobereiner, Graham E.; Crabtree, Robert H. Chemical Reviews, Vol. 110, Issue 2 https://doi.org/10.1021/cr900202j	journal	February 2010
Hydrogen generation from formic acid and alcohols using homogeneous catalysts Johnson, Tarn C.; Morris, David J.; Wills, Martin Chem. Soc. Rev., Vol. 39, Issue 1 https://doi.org/10.1039/B904495G	journal	January 2010
Molecular catalysts for hydrogen production from alcohols Trincado, Monica; Banerjee, Dipshikha; Grützmacher, Hansjörg Energy Environ. Sci., Vol. 7, Issue 8 https://doi.org/10.1039/C4EE00389F	journal	January 2014
Direct Synthesis of Amides from Alcohols and Amines with Liberation of H₂ Gunanathan, C.; Ben-David, Y.; Milstein, D. Science, Vol. 317, Issue 5839, p. 790-792 https://doi.org/10.1126/science.1145295	journal	August 2007
Low-temperature aqueous-phase methanol dehydrogenation to hydrogen and carbon dioxide Nielsen, Martin; Alberico, Elisabetta; Baumann, Wolfgang Nature, Vol. 495, Issue 7439 https://doi.org/10.1038/nature11891	journal	February 2013
Catalyzed Dehydrogenative Coupling of Primary Alcohols with Water, Methanol, or Amines Zweifel, Theo; Naubron, Jean-Valère; Grützmacher, Hansjörg Angewandte Chemie International Edition, Vol. 48, Issue 3 https://doi.org/10.1002/anie.200804757	journal	January 2009
Dehydrogenative Oxidation of Alcohols in Aqueous Media Using Water-Soluble and Reusable Cp*Ir Catalysts Bearing a Functional Bipyridine Ligand Kawahara, Ryoko; Fujita, Ken-ichi; Yamaguchi, Ryohei Journal of the American Chemical Society, Vol. 134, Issue 8 https://doi.org/10.1021/ja210857z	journal	February 2012
Osmium and Ruthenium Catalysts for Dehydrogenation of Alcohols Bertoli, Marcello; Choualeb, Aldjia; Lough, Alan J. Organometallics, Vol. 30, Issue 13 https://doi.org/10.1021/om200437n	journal	July 2011
Selective Hydrogen Production from Methanol with a Defined Iron Pincer Catalyst under Mild Conditions Alberico, Elisabetta; Sponholz, Peter; Cordes, Christoph Angewandte Chemie International Edition, Vol. 52, Issue 52 https://doi.org/10.1002/anie.201307224	journal	December 2013
A Molecular Iron Catalyst for the Acceptorless Dehydrogenation and Hydrogenation of N-Heterocycles Chakraborty, Sumit; Brennessel, William W.; Jones, William D. Journal of the American Chemical Society, Vol. 136, Issue 24 https://doi.org/10.1021/ja504523b	journal	June 2014
Fe-Catalyzed Acceptorless Dehydrogenation of Secondary Benzylic Alcohols Song, Hansoo; Kang, Byungjoon; Hong, Soon Hyeok ACS Catalysis, Vol. 4, Issue 9 https://doi.org/10.1021/cs5007316	journal	July 2014
Well-Defined Iron Catalysts for the Acceptorless Reversible Dehydrogenation-Hydrogenation of Alcohols and Ketones Chakraborty, Sumit; Lagaditis, Paraskevi O.; Förster, Moritz ACS Catalysis, Vol. 4, Issue 11 https://doi.org/10.1021/cs5009656	journal	October 2014
Base-Free Methanol Dehydrogenation Using a Pincer-Supported Iron Compound and Lewis Acid Co-catalyst Bielinski, Elizabeth A.; Förster, Moritz; Zhang, Yuanyuan ACS Catalysis, Vol. 5, Issue 4 https://doi.org/10.1021/acscatal.5b00137	journal	March 2015
Reversible catalytic dehydrogenation of alcohols for energy storage Bonitatibus, Peter J.; Chakraborty, Sumit; Doherty, Mark D. Proceedings of the National Academy of Sciences, Vol. 112, Issue 6 https://doi.org/10.1073/pnas.1420199112	journal	January 2015
Cobalt-Catalyzed Acceptorless Alcohol Dehydrogenation: Synthesis of Imines from Alcohols and Amines Zhang, Guoqi; Hanson, Susan K. Organic Letters, Vol. 15, Issue 3 https://doi.org/10.1021/ol303479f	journal	January 2013
Understanding the Mechanisms of Cobalt-Catalyzed Hydrogenation and Dehydrogenation Reactions Zhang, Guoqi; Vasudevan, Kalyan V.; Scott, Brian L. Journal of the American Chemical Society, Vol. 135, Issue 23 https://doi.org/10.1021/ja402679a	journal	May 2013
Acceptorless, Reversible Dehydrogenation and Hydrogenation of N -Heterocycles with a Cobalt Pincer Catalyst Xu, Ruibo; Chakraborty, Sumit; Yuan, Hongmei ACS Catalysis, Vol. 5, Issue 11 https://doi.org/10.1021/acscatal.5b02002	journal	September 2015
A Single Nickel Catalyst for the Acceptorless Dehydrogenation of Alcohols and Hydrogenation of Carbonyl Compounds Chakraborty, Sumit; Piszel, Paige E.; Brennessel, William W. Organometallics, Vol. 34, Issue 21 https://doi.org/10.1021/acs.organomet.5b00824	journal	October 2015
A Self-Promotion Mechanism for Efficient Dehydrogenation of Ethanol Catalyzed by Pincer Ruthenium and Iron Complexes: Aliphatic versus Aromatic Ligands Yang, Xinzheng ACS Catalysis, Vol. 3, Issue 12 https://doi.org/10.1021/cs400862x	journal	October 2013
A comparative computationally study about the defined m(II) pincer hydrogenation catalysts (m = fe, ru, os) Jiao, Haijun; Junge, Kathrin; Alberico, Elisabetta Journal of Computational Chemistry, Vol. 37, Issue 2 https://doi.org/10.1002/jcc.23944	journal	May 2015
Metal-Ligand Cooperation Khusnutdinova, Julia R.; Milstein, David Angewandte Chemie International Edition, Vol. 54, Issue 42 https://doi.org/10.1002/anie.201503873	journal	September 2015
Computational Mechanistic Study of the Hydrogenation and Dehydrogenation Reactions Catalyzed by Cobalt Pincer Complexes Jing, Yuanyuan; Chen, Xiangyang; Yang, Xinzheng Organometallics, Vol. 34, Issue 24 https://doi.org/10.1021/acs.organomet.5b00798	journal	December 2015
Heterogeneous cobalt catalysts for the acceptorless dehydrogenation of alcohols Shimizu, Ken-ichi; Kon, Kenichi; Seto, Mayumi Green Chem., Vol. 15, Issue 2 https://doi.org/10.1039/C2GC36555C	journal	January 2013
Dehydrogenation of Cyclohexanol to Cyclohexanone on Supported Nickel Catalysts Uemichi, Yoshio; Sakai, Takeshi; Kanazuka, Takaji Chemistry Letters, Vol. 18, Issue 5 https://doi.org/10.1246/cl.1989.777	journal	May 1989
Copper nanoparticles on hydrotalcite as a heterogeneous catalyst for oxidant-free dehydrogenation of alcohols Mitsudome, Takato; Mikami, Yusuke; Ebata, Kaori Chemical Communications, Issue 39 https://doi.org/10.1039/b809012b	journal	January 2008
Titanium Dioxide Reinforced Metal-Organic Framework Pd Catalysts: Activity and Reusability Enhancement in Alcohol Dehydrogenation Reactions and Improved Photocatalytic Performance Tilgner, Dominic; Friedrich, Martin; Hermannsdörfer, Justus ChemCatChem, Vol. 7, Issue 23 https://doi.org/10.1002/cctc.201500747	journal	October 2015
Synergistic Catalysis of Metal–Organic Framework-Immobilized Au–Pd Nanoparticles in Dehydrogenation of Formic Acid for Chemical Hydrogen Storage Gu, Xiaojun; Lu, Zhang-Hui; Jiang, Hai-Long Journal of the American Chemical Society, Vol. 133, Issue 31 https://doi.org/10.1021/ja200122f	journal	August 2011
Amine-Functionalized MIL-125 with Imbedded Palladium Nanoparticles as an Efficient Catalyst for Dehydrogenation of Formic Acid at Ambient Temperature Martis, Martin; Mori, Kohsuke; Fujiwara, Kensei The Journal of Physical Chemistry C, Vol. 117, Issue 44 https://doi.org/10.1021/jp4069027	journal	October 2013
An efficient room temperature core–shell AgPd@MOF catalyst for hydrogen production from formic acid Ke, Fei; Wang, Luhuan; Zhu, Junfa Nanoscale, Vol. 7, Issue 18 https://doi.org/10.1039/C4NR07582J	journal	January 2015
Functionalized Ruthenium–Phosphine Metal–Organic Framework for Continuous Vapor-Phase Dehydrogenation of Formic Acid Beloqui Redondo, Amaia; Morel, Flavien L.; Ranocchiari, Marco ACS Catalysis, Vol. 5, Issue 12 https://doi.org/10.1021/acscatal.5b01987	journal	November 2015
Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks Odoh, Samuel O.; Cramer, Christopher J.; Truhlar, Donald G. Chemical Reviews, Vol. 115, Issue 12 https://doi.org/10.1021/cr500551h	journal	April 2015
Computational characterization and prediction of metal–organic framework properties Coudert, François-Xavier; Fuchs, Alain H. Coordination Chemistry Reviews, Vol. 307 https://doi.org/10.1016/j.ccr.2015.08.001	journal	January 2016
Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory Valenzano, Loredana; Civalleri, Bartolomeo; Chavan, Sachin Chemistry of Materials, Vol. 23, Issue 7, p. 1700-1718 https://doi.org/10.1021/cm1022882	journal	April 2011
Electronic Effects of Linker Substitution on Lewis Acid Catalysis with Metal-Organic Frameworks Vermoortele, Frederik; Vandichel, Matthias; Van de Voorde, Ben Angewandte Chemie International Edition, Vol. 51, Issue 20 https://doi.org/10.1002/anie.201108565	journal	April 2012
Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH 2 metal organic frameworks Hajek, Julianna; Vandichel, Matthias; Van de Voorde, Ben Journal of Catalysis, Vol. 331 https://doi.org/10.1016/j.jcat.2015.08.015	journal	November 2015
Active site engineering in UiO-66 type metal–organic frameworks by intentional creation of defects: a theoretical rationalization Vandichel, Matthias; Hajek, Julianna; Vermoortele, Frederik CrystEngComm, Vol. 17, Issue 2 https://doi.org/10.1039/C4CE01672F	journal	January 2015
Dynamic acidity in defective UiO-66 Ling, Sanliang; Slater, Ben Chemical Science, Vol. 7, Issue 7 https://doi.org/10.1039/C5SC04953A	journal	January 2016
Evaluation of Brønsted acidity and proton topology in Zr- and Hf-based metal–organic frameworks using potentiometric acid–base titration Klet, Rachel C.; Liu, Yangyang; Wang, Timothy C. Journal of Materials Chemistry A, Vol. 4, Issue 4 https://doi.org/10.1039/C5TA07687K	journal	January 2016
Density functional theory for transition metals and transition metal chemistry Cramer, Christopher J.; Truhlar, Donald G. Physical Chemistry Chemical Physics, Vol. 11, Issue 46 https://doi.org/10.1039/b907148b	journal	January 2009
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
Density Functionals with Broad Applicability in Chemistry Zhao, Yan; Truhlar, Donald G. Accounts of Chemical Research, Vol. 41, Issue 2 https://doi.org/10.1021/ar700111a	journal	February 2008
Applications and validations of the Minnesota density functionals Zhao, Yan; Truhlar, Donald G. Chemical Physics Letters, Vol. 502, Issue 1-3 https://doi.org/10.1016/j.cplett.2010.11.060	journal	January 2011
Benchmark Data for Interactions in Zeolite Model Complexes and Their Use for Assessment and Validation of Electronic Structure Methods Zhao, Yan; Truhlar, Donald G. The Journal of Physical Chemistry C, Vol. 112, Issue 17 https://doi.org/10.1021/jp7112363	journal	May 2008
Energy-adjustedab initio pseudopotentials for the second and third row transition elements Andrae, D.; H�u�ermann, U.; Dolg, M. Theoretica Chimica Acta, Vol. 77, Issue 2 https://doi.org/10.1007/BF01114537	journal	January 1990
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules Hehre, W. J.; Ditchfield, R.; Pople, J. A. The Journal of Chemical Physics, Vol. 56, Issue 5, p. 2257-2261 https://doi.org/10.1063/1.1677527	journal	March 1972
The influence of polarization functions on molecular orbital hydrogenation energies Hariharan, P. C.; Pople, J. A. Theoretica Chimica Acta, Vol. 28, Issue 3 https://doi.org/10.1007/BF00533485	journal	January 1973
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
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G. The Journal of Physical Chemistry B, Vol. 113, Issue 18, p. 6378-6396 https://doi.org/10.1021/jp810292n	journal	May 2009
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 78, Issue 7 https://doi.org/10.1103/PhysRevLett.78.1396	journal	February 1997
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.785	journal	January 1988
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F. The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627 https://doi.org/10.1021/j100096a001	journal	November 1994
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals Zhao, Yan; Truhlar, Donald G. Theoretical Chemistry Accounts, Vol. 120, Issue 1-3 https://doi.org/10.1007/s00214-007-0310-x	journal	July 2007
Protonation of transition-metal hydrides: a not so simple process Besora, Maria; Lledós, Agustí; Maseras, Feliu Chemical Society Reviews, Vol. 38, Issue 4 https://doi.org/10.1039/b608404b	journal	January 2009
Structural variation in copper( i ) complexes with pyridylmethylamide ligands: structural analysis with a new four-coordinate geometry index, τ ₄ Yang, Lei; Powell, Douglas R.; Houser, Robert P. Dalton Trans., Issue 9 https://doi.org/10.1039/B617136B	journal	January 2007
Experimental and Computational Studies of Hydrogen Bonding and Proton Transfer to [Cp*Fe(dppe)H] Belkova, Natalia V.; Collange, Edmond; Dub, Pavel Chemistry - A European Journal, Vol. 11, Issue 3 https://doi.org/10.1002/chem.200400700	journal	December 2004
How to Conceptualize Catalytic Cycles? The Energetic Span Model Kozuch, Sebastian; Shaik, Sason Accounts of Chemical Research, Vol. 44, Issue 2 https://doi.org/10.1021/ar1000956	journal	February 2011
The Rate-Determining Step is Dead. Long Live the Rate-Determining State! Kozuch, Sebastian; Martin, Jan M. L. ChemPhysChem, Vol. 12, Issue 8 https://doi.org/10.1002/cphc.201100137	journal	April 2011
Parabolic tunneling calculations Skodje, Rex T.; Truhlar, Donald G. The Journal of Physical Chemistry, Vol. 85, Issue 6 https://doi.org/10.1021/j150606a003	journal	March 1981
Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal–organic frameworks Nazarian, Dalar; Ganesh, P.; Sholl, David S. Journal of Materials Chemistry A, Vol. 3, Issue 44 https://doi.org/10.1039/C5TA03864B	journal	January 2015

Cited By (6)

Rational Design of Catalytic Centers in Crystalline Frameworks Tu, Wenguang; Xu, You; Yin, Shengming Advanced Materials, Vol. 30, Issue 33 https://doi.org/10.1002/adma.201707582	journal	June 2018
Homogenous Meets Heterogenous and Electro‐Catalysis: Iron‐Nitrogen Molecular Complexes within Carbon Materials for Catalytic Applications Li, Alain; Nicolae, Sabina A.; Qiao, Mo ChemCatChem, Vol. 11, Issue 16 https://doi.org/10.1002/cctc.201900910	journal	June 2019
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
Mechanistic insights into CO ₂ cycloaddition of styrene oxide on paddle-wheel metal clusters: a theoretical study Sirijaraensre, Jakkapan New Journal of Chemistry, Vol. 43, Issue 29 https://doi.org/10.1039/c9nj02566a	journal	January 2019
Acceptorless dehydrogenative coupling reactions with alcohols over heterogeneous catalysts Hakim Siddiki, S. M. A.; Toyao, Takashi; Shimizu, Ken-ichi Green Chemistry, Vol. 20, Issue 13 https://doi.org/10.1039/c8gc00451j	journal	January 2018
Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities Vogiatzis, Konstantinos D.; Polynski, Mikhail V.; Kirkland, Justin K. Chemical Reviews, Vol. 119, Issue 4 https://doi.org/10.1021/acs.chemrev.8b00361	journal	October 2018

Similar Records

Structural reversibility of Cu doped NU-1000 MOFs under hydrogenation conditions

Journal Article · Mon Feb 24 00:00:00 EST 2020 · Journal of Chemical Physics · OSTI ID:1388759

Halder, Avik; Lee, Sungsik; Yang, Bing; +6 more

Unexpected “Spontaneous” Evolution of Catalytic, MOF-Supported Single Cu(II) Cations to Catalytic, MOF-Supported Cu(0) Nanoparticles

Journal Article · Thu Dec 03 00:00:00 EST 2020 · Journal of the American Chemical Society · OSTI ID:1388759

Yang, Ying; Zhang, Xuan; Kanchanakungwankul, Siriluk; +6 more

Influence of Spin State and Electron Configuration on the Active Site and Mechanism for Catalytic Hydrogenation on Metal Cation Catalysts Supported on NU-1000: Insights from Experiments and Microkinetic Modeling.

Journal Article · Sun Jun 07 00:00:00 EDT 2020 · Catalysis Science and Technology · OSTI ID:1388759

Shabbir, Hafeera; Pellizzeri, Steven; Ferrandon, Magali; +6 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
catalysis (heterogeneous)
materials and chemistry by design
synthesis (novel materials)

Title: Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation

Citation Formats

References (92)

Cited By (6)

Similar Records

Related Subjects