skip to main content
DOE Patents title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Methods for providing bond activation catalysts and related catalysts, systems, and methods


Described herein are catalysts for activation of an R--H bond in a R--H substrate and related catalytic matrices, compositions, methods and systems.

; ;
Issue Date:
Research Org.:
California Institute of Technology (CalTech), Pasadena, CA (United States)
Sponsoring Org.:
OSTI Identifier:
Patent Number(s):
Application Number:
DOE Contract Number:  
Resource Type:
Resource Relation:
Patent File Date: 2014 Feb 27
Country of Publication:
United States

Citation Formats

Goddard, III, William A., Cheng, Mu-Jeng, and Fu, Ross. Methods for providing bond activation catalysts and related catalysts, systems, and methods. United States: N. p., 2016. Web.
Goddard, III, William A., Cheng, Mu-Jeng, & Fu, Ross. Methods for providing bond activation catalysts and related catalysts, systems, and methods. United States.
Goddard, III, William A., Cheng, Mu-Jeng, and Fu, Ross. Tue . "Methods for providing bond activation catalysts and related catalysts, systems, and methods". United States.
title = {Methods for providing bond activation catalysts and related catalysts, systems, and methods},
author = {Goddard, III, William A. and Cheng, Mu-Jeng and Fu, Ross},
abstractNote = {Described herein are catalysts for activation of an R--H bond in a R--H substrate and related catalytic matrices, compositions, methods and systems.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2016},
month = {4}


Save / Share:

Works referenced in this record:

Gas-Phase Reactions of Cationic Vanadium-Phosphorus Oxide Clusters with C 2 H x ( x= 4, 6): A DFT-Based Analysis of Reactivity Patterns
journal, January 2013

  • Dietl, Nicolas; Zhang, Xinhao; van der Linde, Christian
  • Chemistry - A European Journal, Vol. 19, Issue 9
  • DOI: 10.1002/chem.201203050

The Critical Role of Phosphate in Vanadium Phosphate Oxide for the Catalytic Activation and Functionalization of n -Butane to Maleic Anhydride
journal, March 2013

  • Cheng, Mu-Jeng; Goddard, William A.
  • Journal of the American Chemical Society, Vol. 135, Issue 12
  • DOI: 10.1021/ja3115746

An Isolable and Monomeric Phosphorus Radical That Is Resonance-Stabilized by the Vanadium(IV/V) Redox Couple
journal, April 2007

  • Agarwal, Paresh; Piro, Nicholas A.; Meyer, Karsten
  • Angewandte Chemie International Edition, Vol. 46, Issue 17, p. 3111-3114
  • DOI: 10.1002/anie.200700059

Niobium and vanadium iminophosphinimide complexes
journal, January 2001

  • Brask, Justin K.; Fickes, Michael G.; Sangtrirutnugul, Preeyanuch
  • Chemical Communications, Issue 17
  • DOI: 10.1039/B105584B

VPO catalyst for n-butane oxidation to maleic anhydride: A goal achieved, or a still open challenge?
journal, July 2006

Mechanistic aspects of maleic anhydride synthesis from C4 hydrocarbons over phosphorus vanadium oxide
journal, January 1988

  • Centi, Gabriele; Trifiro, Ferruccio; Ebner, Jerry R.
  • Chemical Reviews, Vol. 88, Issue 1
  • DOI: 10.1021/cr00083a003

The magnetic and electronic structure of vanadyl pyrophosphate from density functional theory
journal, January 2011

  • Cheng, Mu-Jeng; Nielsen, Robert J.; Tahir-Kheli, Jamil
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 20
  • DOI: 10.1039/C0CP02777D

Modelling the active sites in vanadyl pyrophosphate
journal, May 2003

  • Thompson, D. J.; Fanning, M. O.; Hodnett, B. K.
  • Journal of Molecular Catalysis A: Chemical, Vol. 198, Issue 1-2, p. 125-137
  • DOI: 10.1016/S1381-1169(02)00594-0

Changes of local electronic structure of perfect (VO)2P2O7(100) surface in response to oxygen vacancy formation: effect of electron trapping
journal, July 2002

Role of mixed-valence state in vanadium phosphates catalysts
journal, May 1997

  • Robert, V.; Borshch, S. A.; Bigot, B.
  • Journal of Molecular Catalysis A: Chemical, Vol. 119, Issue 1-3, p. 327-333
  • DOI: 10.1016/S1381-1169(96)00495-5

Formation of maleic anhydride on a vanadyl pyrophosphate surface: a theoretical study of the mechanism
journal, March 1991

  • Schioett, Birgit; Joergensen, Karl Anker; Hoffmann, Roald
  • The Journal of Physical Chemistry, Vol. 95, Issue 6, p. 2297-2307
  • DOI: 10.1021/j100159a036

Temporal Analysis of Products (TAP)—A Unique Catalyst Evaluation System with Submillisecond Time Resolution
journal, February 1988

On the Mechanism of n-Butane Oxidation to Maleic Anhydride on VPO Catalysts
journal, February 1994

  • Zhanglin, Y.; Forissier, M.; Sneeden, R. P.
  • Journal of Catalysis, Vol. 145, Issue 2
  • DOI: 10.1006/jcat.1994.1033

A molecular level mechanism ofn-butane oxidation to maleic anhydride over vanadyl pyrophosphate
journal, May 1994

  • Agaskar, Pradyot A.; De Caul, Lorenzo; Grasselli, Robert K.
  • Catalysis Letters, Vol. 23, Issue 3-4
  • DOI: 10.1007/BF00811368

Differing Reactions of Functionalized Hydrocarbons with Cp*M(NO)(alkyl)(η 3 -allyl) Complexes of Molybdenum and Tungsten
journal, February 2011

  • Tran, Tommy; Chow, Catherine; Zimmerman, Amanda C.
  • Organometallics, Vol. 30, Issue 4
  • DOI: 10.1021/om100909m

Bond Dissociation Energies of Organic Molecules
journal, April 2003

  • Blanksby, Stephen J.; Ellison, G. Barney
  • Accounts of Chemical Research, Vol. 36, Issue 4
  • DOI: 10.1021/ar020230d

Dynamic processes on vanadium phosphorous oxides for selective alkane oxidation
journal, December 1996

Role of the product in the transformation of a catalyst to its active state
journal, March 1994

  • Hutchings, Graham J.; Desmartin-Chomel, Arnold; Olier, René
  • Nature, Vol. 368, Issue 6466
  • DOI: 10.1038/368041a0

Preparation of Vanadium–Phosphorus Mixed Oxide (P/V=1) Catalysts and Their Application to Oxidation of Butane to Maleic Anhydride
journal, August 1985

  • Shimoda, Tomoaki; Okuhara, Toshio; Misono, Makoto
  • Bulletin of the Chemical Society of Japan, Vol. 58, Issue 8
  • DOI: 10.1246/bcsj.58.2163

Structural Changes of Surface Layer of Vanadyl Pyrophosphate Catalysts by Oxidation−Reduction and Their Relationships with Selective Oxidation of n -Butane
journal, February 1998

  • Koyano, Gaku; Okuhara, Toshio; Misono, Makoto
  • Journal of the American Chemical Society, Vol. 120, Issue 4
  • DOI: 10.1021/ja964437b

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000

  • Henkelman, Graeme; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22
  • DOI: 10.1063/1.1323224

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672

Single Crystal Growth of the High Pressure Phase of (VO)2P2O7 at 3 GPa
journal, August 2000

  • Saito, T.; Terashima, T.; Azuma, M.
  • Journal of Solid State Chemistry, Vol. 153, Issue 1
  • DOI: 10.1006/jssc.2000.8761

Synchrotron-radiation study of the two-leg spin-ladder (VO)2P2O7 at 120 K
journal, December 2001

  • Geupel, Sandra; Pilz, Katrin; Smaalen, Sander van
  • Acta Crystallographica Section C Crystal Structure Communications, Vol. 58, Issue 1, p. i9-i13
  • DOI: 10.1107/S0108270101017553

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

  • Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
  • DOI: 10.1002/jcc.20495

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
journal, March 1972

  • Hehre, W. J.; Ditchfield, R.; Pople, J. A.
  • The Journal of Chemical Physics, Vol. 56, Issue 5, p. 2257-2261
  • DOI: 10.1063/1.1677527

Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements
journal, October 1982

  • Francl, Michelle M.; Pietro, William J.; Hehre, Warren J.
  • The Journal of Chemical Physics, Vol. 77, Issue 7, p. 3654-3665
  • DOI: 10.1063/1.444267

Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
journal, January 1985

  • Hay, P. Jeffrey; Wadt, Willard R.
  • The Journal of Chemical Physics, Vol. 82, Issue 1, p. 299-310
  • DOI: 10.1063/1.448975

Surface acidity of vanadyl pyrophosphate, active phase in n-butane selective oxidation
journal, March 1986

  • Busca, Guido; Centi, Gabriele; Trifiro, Ferruccio
  • The Journal of Physical Chemistry, Vol. 90, Issue 7, p. 1337-1344
  • DOI: 10.1021/j100398a026

Reactivity of Lattice Oxygens Present in V 2 O 5 (010):  A Periodic First-Principles Investigation
journal, February 1999

  • Yin, Xilin; Han, Huanmei; Endou, Akira
  • The Journal of Physical Chemistry B, Vol. 103, Issue 8
  • DOI: 10.1021/jp982641a

Reactivity of the Oxygen Sites in the V 2 O 5 /TiO 2 Anatase Catalyst
journal, October 2004

  • Calatayud, Mònica; Minot, Christian
  • The Journal of Physical Chemistry B, Vol. 108, Issue 40
  • DOI: 10.1021/jp048086w

Activation of Vanadium Phosphorus Oxide Catalysts for Alkane Oxidation. The Influence of the Oxidation State on Catalyst Selectivity
journal, December 1994

  • Schuurman, Yves; Gleaves, John T.
  • Industrial & Engineering Chemistry Research, Vol. 33, Issue 12
  • DOI: 10.1021/ie00036a007

Desirable catalyst properties in selective oxidation reactions
journal, June 1986

  • Kung, Harold H.
  • Industrial & Engineering Chemistry Product Research and Development, Vol. 25, Issue 2
  • DOI: 10.1021/i300022a009

TPD study of labile oxygen on a (VO)2P2O7 catalyst active in n-butane partial oxidation
journal, April 1998

The Electronic Structure of the Vanadyl Ion
journal, February 1962

  • Ballhausen, C. J.; Gray, Harry B.
  • Inorganic Chemistry, Vol. 1, Issue 1
  • DOI: 10.1021/ic50001a022

Trans-dioxo Manganese(V) Porphyrins
journal, October 2007

  • Jin, Ning; Ibrahim, Mohammed; Spiro, Thomas G.
  • Journal of the American Chemical Society, Vol. 129, Issue 41
  • DOI: 10.1021/ja0761737

In situ Raman spectroscopy studies of bulk and surface metal oxide phases during oxidation reactions
journal, December 1996

Fundamental Studies of Butane Oxidation over Model-Supported Vanadium Oxide Catalysts: Molecular Structure-Reactivity Relationships
journal, August 1997

  • Wachs, Israel E.; Jehng, Jih-Mirn; Deo, Goutam
  • Journal of Catalysis, Vol. 170, Issue 1
  • DOI: 10.1006/jcat.1997.1742

The Kinetic Significance of V5+ in n-Butane Oxidation Catalyzed by Vanadium Phosphates
journal, January 1997

In Situ Laser Raman Spectroscopy Studies of VPO Catalyst Transformations
journal, November 1999

  • Xue, Zhi-Yang; Schrader, Glenn L.
  • The Journal of Physical Chemistry B, Vol. 103, Issue 44
  • DOI: 10.1021/jp9912713

Evolution of the active surface of the vanadyl pyrophosphate catalysts
journal, January 1995

  • Guliants, V. V.; Benziger, J. B.; Sundaresan, S.
  • Catalysis Letters, Vol. 32, Issue 3-4
  • DOI: 10.1007/BF00813232

Role of Ceria in Oxidative Dehydrogenation on Supported Vanadia Catalysts
journal, February 2010

  • Ganduglia-Pirovano, Maria Veronica; Popa, Cristina; Sauer, Joachim
  • Journal of the American Chemical Society, Vol. 132, Issue 7
  • DOI: 10.1021/ja910574h

Methane Partial Oxidation by Unsupported and Silica Supported Iron Phosphate Catalysts
journal, January 1999

  • Alptekin, Gokhan O.; Herring, Andrew M.; Williamson, D. L.
  • Journal of Catalysis, Vol. 181, Issue 1
  • DOI: 10.1006/jcat.1998.2297

Effects of the method of preparing titanium pyrophosphate catalyst on the structure and catalytic activity in oxidative dehydrogenation of n-butane
journal, September 2003

  • Marcu, Ioan-Cezar; Sandulescu, Ioan; Millet, Jean-Marc M.
  • Journal of Molecular Catalysis A: Chemical, Vol. 203, Issue 1-2, p. 241-250
  • DOI: 10.1016/S1381-1169(03)00376-5

Effect of water vapor on the activity and selectivity characteristics of a vanadium phosphate catalyst towards butane oxidation
journal, July 1988

Activation of C−H Bonds by Metal Complexes
journal, December 1997

  • Shilov, Alexander E.; Shul'pin, Georgiy B.
  • Chemical Reviews, Vol. 97, Issue 8
  • DOI: 10.1021/cr9411886

Methane Activation by Metal-Free Radical Cations: Experimental Insight into the Reaction Intermediate
journal, April 2009

  • de Petris, Giulia; Troiani, Anna; Rosi, Marzio
  • Chemistry - A European Journal, Vol. 15, Issue 17
  • DOI: 10.1002/chem.200802581

The reaction network of the selective oxidation of n-butane on (VO)2P2O7 catalysts: Nature of oxygen containing intermediates
journal, December 1996

Fundamental study of the oxidation of butane over vanadyl pyrophosphate
journal, August 1985

  • Pepera, Marc A.; Callahan, James L.; Desmond, Michael J.
  • Journal of the American Chemical Society, Vol. 107, Issue 17
  • DOI: 10.1021/ja00303a012

Understanding C-H bond oxidations: H. and H- transfer in the oxidation of toluene by permanganate
journal, September 1995

Neutral Nickel(II)-Based Catalysts for Ethylene Polymerization
journal, July 1998

  • Wang, Chunming; Friedrich, Stefan; Younkin, Todd R.
  • Organometallics, Vol. 17, Issue 15
  • DOI: 10.1021/om980176y

Improvement of the Structural Model for the M1 Phase Mo–V–Nb–Te–O Propane (Amm)oxidation Catalyst
journal, June 2011

Pincer ligands with an all-phosphorus donor set: subtle differences between rhodium and palladium
journal, January 2011

  • Bauer, Richard C.; Gloaguen, Yann; Lutz, Martin
  • Dalton Transactions, Vol. 40, Issue 35
  • DOI: 10.1039/C1DT10360A

Original phenyl–P(O) bond cleavage at palladium(0): a combined experimental and computational study
journal, January 2011

  • Derrah, Eric J.; Ladeira, Sonia; Bouhadir, Ghenwa
  • Chemical Communications, Vol. 47, Issue 30
  • DOI: 10.1039/C1CC12477C

Reactivity of a Mononuclear Iridium(I) Species Bearing a Terminal Phosphido Fragment Embedded in a Triphosphorus Ligand
journal, January 2013

  • Gloaguen, Yann; Jacobs, Wesley; de Bruin, Bas
  • Inorganic Chemistry, Vol. 52, Issue 4
  • DOI: 10.1021/ic302301h

Phosphido Pincer Complexes of Palladium as New Efficient Catalysts for Allylation of Aldehydes
journal, November 2008

  • Mazzeo, Mina; Lamberti, Marina; Massa, Antonio
  • Organometallics, Vol. 27, Issue 22
  • DOI: 10.1021/om8008537

Phosphido pincer complexes of platinum: synthesis, structure and reactivity
journal, January 2011

  • Mazzeo, Mina; Strianese, Maria; Kühl, Olaf
  • Dalton Transactions, Vol. 40, Issue 35
  • DOI: 10.1039/C1DT10825E

Heterolytic addition of E–H bonds across Pt–P bonds in Pt N-heterocyclic phosphenium/phosphido complexes
journal, January 2012

  • Pan, Baofei; Bezpalko, Mark W.; Foxman, Bruce M.
  • Dalton Transactions, Vol. 41, Issue 30
  • DOI: 10.1039/C2DT30455D

Phosphine Oxide Anions in the Synthesis of Phosphine Ligands
journal, January 1983

  • Wife, Richard L.; Van Oort, Aart B.; Van Doorn, Johannes A.
  • Synthesis, Vol. 1983, Issue 01
  • DOI: 10.1055/s-1983-30230

Bisorganophosphonyl and -Organoarsenyl Derivatives of Heteropolytungstates as Hard Ligands for Early-Transition-Metal and Lanthanide Cations
journal, January 2013

  • Villanneau, Richard; Djamâa, Aïcha Ben; Chamoreau, Lise-Marie
  • European Journal of Inorganic Chemistry, Vol. 2013, Issue 10-11
  • DOI: 10.1002/ejic.201201257

The coordination chemistry of unsymmetric N-capped tripodal NO3 ligands with iron(III), oxo-vanadium(V) and dioxo-molybdenum(VI) metal centres
journal, March 2012

Asymmetric cyanohydrin synthesis using an aluminium(salan) complex
journal, August 2012

  • North, Michael; Stewart, Emma L.; Young, Carl
  • Tetrahedron: Asymmetry, Vol. 23, Issue 15-16, p. 1218-1225
  • DOI: 10.1016/j.tetasy.2012.07.011

Molecular (hyper)polarizabilities computed by pseudospectral methods
journal, March 2005

  • Cao, Yixiang; Friesner, Richard A.
  • The Journal of Chemical Physics, Vol. 122, Issue 10
  • DOI: 10.1063/1.1855881

Investigation of the Mechanism of n -Butane Oxidation on Vanadium Phosphorus Oxide Catalysts:  Evidence from Isotopic Labeling Studies
journal, February 2002

  • Chen, Bin; Munson, Eric J.
  • Journal of the American Chemical Society, Vol. 124, Issue 8
  • DOI: 10.1021/ja010285v

Nature and mechanism of formation of vanadyl pyrophosphate: Active phase in n-butane selective oxidation
journal, June 1986