The mechanism and kinetics of propene ammoxidation over α-bismuth molybdate

Licht, Rachel B.; Vogt, Diana; Bell, Alexis T.

doi:10.1016/j.jcat.2016.04.012

Title: The mechanism and kinetics of propene ammoxidation over α-bismuth molybdate

Abstract

Propene ammoxidation over Bi₂Mo₃O₁₂ was investigated to elucidate product (acrylonitrile, acetonitrile, HCN, acrolein, N₂, etc.) formation pathways. Propene consumption rate is first order in propene and zero order in ammonia (for NH₃/C₃H₆ = 0-2) and oxygen (for O₂ /C₃ H₆ ≥ 1.5) partial pressures, with an activation energy (E_a = 22 kcal/mol) comparable to that for propene oxidation, suggesting the same rate-limiting step for both reactions. We propose two N-containing species are relevant at ammoxidation conditions: adsorbed NH₃ on surface Bi³⁺ ions that reacts with a propene derivative to form products with C-N bonds, and a few metastable M-NH_x (M = Mo, Bi; x = 1, 2) groups that are very sensitive to destruction by water, but that are responsible for NH₃ oxidation to N₂. A proposed reaction mechanism and model that captures the experimental trends in product distribution as a function of partial pressures and temperature are presented.

Authors:

Licht, Rachel B. ^[1]; Vogt, Diana ^[1]; Bell, Alexis T. ^[1]

Univ. of California, Berkeley, CA (United States). Dept. of Chemical and Biomolecular Engineering

Publication Date:: Tue May 17 00:00:00 EDT 2016

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: SC-22.1 USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division; USDOE

OSTI Identifier:: 1418290

Alternate Identifier(s):: OSTI ID: 1341150

Grant/Contract Number:: AC02-05CH11231; CHE-0840505

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Catalysis

Additional Journal Information:: Journal Volume: 339; Journal ID: ISSN 0021-9517

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Bismuth molybdate; Selective ammoxidation; Propene; Ammonia; Acrylonitrile

Citation Formats


                    Licht, Rachel B., Vogt, Diana, and Bell, Alexis T. The mechanism and kinetics of propene ammoxidation over α-bismuth molybdate.  United States: N. p., 2016. 
Web.  doi:10.1016/j.jcat.2016.04.012.

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                    Licht, Rachel B., Vogt, Diana, & Bell, Alexis T. The mechanism and kinetics of propene ammoxidation over α-bismuth molybdate.  United States.  https://doi.org/10.1016/j.jcat.2016.04.012

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                    Licht, Rachel B., Vogt, Diana, and Bell, Alexis T. Tue .  
"The mechanism and kinetics of propene ammoxidation over α-bismuth molybdate".  United States.  https://doi.org/10.1016/j.jcat.2016.04.012.  https://www.osti.gov/servlets/purl/1418290.

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@article{osti_1418290,

  title        = {The mechanism and kinetics of propene ammoxidation over α-bismuth molybdate},

  author       = {Licht, Rachel B. and Vogt, Diana and Bell, Alexis T.},

  abstractNote = {Propene ammoxidation over Bi2Mo3O12 was investigated to elucidate product (acrylonitrile, acetonitrile, HCN, acrolein, N2, etc.) formation pathways. Propene consumption rate is first order in propene and zero order in ammonia (for NH3/C3H6 = 0-2) and oxygen (for O2 /C3 H6 ≥ 1.5) partial pressures, with an activation energy (Ea = 22 kcal/mol) comparable to that for propene oxidation, suggesting the same rate-limiting step for both reactions. We propose two N-containing species are relevant at ammoxidation conditions: adsorbed NH3 on surface Bi3+ ions that reacts with a propene derivative to form products with C-N bonds, and a few metastable M-NHx (M = Mo, Bi; x = 1, 2) groups that are very sensitive to destruction by water, but that are responsible for NH3 oxidation to N2. A proposed reaction mechanism and model that captures the experimental trends in product distribution as a function of partial pressures and temperature are presented.},

  doi          = {10.1016/j.jcat.2016.04.012},

  journal      = {Journal of Catalysis},

  number       = ,

  volume       = 339,

  place        = {United States},

  year         = {Tue May 17 00:00:00 EDT 2016},

  month        = {Tue May 17 00:00:00 EDT 2016}

}

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Works referencing / citing this record:

Propane ammoxidation over MoVTeNb oxide catalyst in a microchannel reactor
journal, September 2018

Lin, Jinhan; Tian, Jinshu; Cheng, Xiaojie
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Catalytic oxidative coupling promoted by bismuth TEMPOxide complexes
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Schwamm, R. J.; Lein, M.; Coles, M. P.
Chemical Communications, Vol. 54, Issue 8
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Title: The mechanism and kinetics of propene ammoxidation over α-bismuth molybdate

Abstract

Citation Formats

Phase diagram of the system Bi2O3$z.sbnd;MoO3 journal, July 1979

Catalytic properties of tricomponent metal oxides having the scheelite structure I. Role of bulk diffusion of lattice oxide ions in the oxidation of propylene journal, October 1986

Band-Gap Energy as a Descriptor of Catalytic Activity for Propene Oxidation over Mixed Metal Oxide Catalysts journal, September 2014

Role of interfacial phenomena in the catalytic behavior of multiphase selective ammoxidation catalysts journal, December 1983

Interaction of allyl iodide with molybdate catalysts for the selective oxidation of hydrocarbons journal, August 1977

Aspects of selective oxidation and ammoxidation mechanisms over bismuth molybdate catalysts journal, August 1979

Dehydrodimerization of propylene using bismuth oxide as the oxidant journal, May 1971

Mechanism studies of the catalytic oxidation of propylene journal, December 1964

The catalytic oxidation of propylene VI. Mechanistic studies utilizing isotopic tracers journal, February 1980

Mechanism of the oxidation of olefins on mixed oxide catalysts journal, March 1973

Mechanism of nitrogen insertion in ammoxidation catalysis*1 journal, June 1983

The role of bismuth in the SOHIO process journal, March 2004

DFT+U Investigation of Propene Oxidation over Bismuth Molybdate: Active Sites, Reaction Intermediates, and the Role of Bismuth journal, March 2013

Catalytic Oxidation of Propene journal, June 1963

Aspects of selective oxidation and ammoxidation mechanisms over bismuth molybdate catalysts. 3. Substituent effects in the selective oxidation of allylbenzenes journal, April 1981

The mechanism of oxygen atom incorporation into the products of propylene oxidation over bismuth molybdate*1 journal, November 1970

The Mechanism for the Partial Oxidation of Propylene over Bismuth Molybdate Catalysts journal, February 1989

The oxidation of propene over bismuth oxide, molybdenum oxide, and bismuth molybdate catalysts journal, December 1969

Oxidation of butylenes and propylene over bismuth molybdate journal, August 1964

The kinetics of selective oxidation of propene on bismuth vanadium molybdenum oxide catalysts journal, December 2013

Heterogeneous selective ammoxidation over bismuth molybdate catalysts journal, November 1973

Investigation of the mechanism of catalytic oxidation of propylene to acrolein and acrylonitrile*1 journal, February 1963

Reduction of Bi2O3$z.sbnd;MoO3 catalyst during the ammoxidation of propylene in the absence of gaseous oxygen journal, November 1968

Redox kinetics of bismuth molybdate ammoxidation catalysts*1 journal, December 1980

Surface intermediates in selective propylene oxidation and ammoxidation over heterogeneous molybdate and antimonate catalysts journal, June 1984

Mechanism of Selective Oxidation and Ammoxidation of Propene on Bismuth Molybdates from DFT Calculations on Model Clusters journal, June 2002

A polyoxometalate incorporating an organoimido ligand: preparation and structure of [Mo5O18(MoNC6H4CH3)]2- journal, January 1992

Simple, high yield syntheses of molybdenum(VI) bis(imido) complexes of the type Mo(NR)2Cl2(1,2-dimethoxyethane) journal, May 1992

Molybdenum(VI) imido complexes: formation of [Mo(NPh)(S2CNR2)3]X and [Mo(NPh)(S2CNR2)2(μ-MoO4)]2 (R = Me, Et) from the reaction of [MoO2(S2CNR2)2] and PhNCO under aerobic conditions journal, November 2009

Mechanism of Selective Oxidation of Propene to Acrolein on Bismuth Molybdates from Quantum Mechanical Calculations journal, November 2007

Mechanism of Selective Ammoxidation of Propene to Acrylonitrile on Bismuth Molybdates from Quantum Mechanical Calculations journal, August 2010

Adsorption equilibria of acrolein and ammonia on the bismuth molybdate koechlinite catalyst journal, June 1974

Influence of organic species on surface area of bismuth molybdate catalysts in complexation and spray drying methods journal, July 2004

Redetermination of the crystal structure of α-Bi2O3.3MoO3 by neutron diffraction and the catalytic oxidation of propene journal, June 1985

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory journal, July 2012

Physisorption and chemisorption of alkanes and alkenes in H-FAU: a combined ab initio–statistical thermodynamics study journal, January 2009

The Influence of Functionals on Density Functional Theory Calculations of the Properties of Reducible Transition Metal Oxide Catalysts journal, November 2013

Aspects of selective oxidation and ammoxidation mechanisms over bismuth molybdate catalysts 4. Allyl amine as a probe for nitrogen insertion journal, June 1982

Aspects of selective oxidation and ammoxidation mechanisms over bismuth molybdate catalysts *1II. Allyl alcohol as a probe for the allylic intermediate journal, May 1980

Characterization and reactivity of MoO3/SiO2 catalysts in the selective catalytic oxidation of ammonia to N2 journal, August 2000

Propane ammoxidation over MoVTeNb oxide catalyst in a microchannel reactor journal, September 2018

Catalytic oxidative coupling promoted by bismuth TEMPOxide complexes journal, January 2018

Phase diagram of the system Bi2O3$z.sbnd;MoO3
journal, July 1979

Catalytic properties of tricomponent metal oxides having the scheelite structure I. Role of bulk diffusion of lattice oxide ions in the oxidation of propylene
journal, October 1986

Band-Gap Energy as a Descriptor of Catalytic Activity for Propene Oxidation over Mixed Metal Oxide Catalysts
journal, September 2014

Role of interfacial phenomena in the catalytic behavior of multiphase selective ammoxidation catalysts
journal, December 1983

Interaction of allyl iodide with molybdate catalysts for the selective oxidation of hydrocarbons
journal, August 1977

Aspects of selective oxidation and ammoxidation mechanisms over bismuth molybdate catalysts
journal, August 1979

Dehydrodimerization of propylene using bismuth oxide as the oxidant
journal, May 1971

Mechanism studies of the catalytic oxidation of propylene
journal, December 1964

The catalytic oxidation of propylene VI. Mechanistic studies utilizing isotopic tracers
journal, February 1980

Mechanism of the oxidation of olefins on mixed oxide catalysts
journal, March 1973

Mechanism of nitrogen insertion in ammoxidation catalysis*1
journal, June 1983

The role of bismuth in the SOHIO process
journal, March 2004

DFT+U Investigation of Propene Oxidation over Bismuth Molybdate: Active Sites, Reaction Intermediates, and the Role of Bismuth
journal, March 2013

Catalytic Oxidation of Propene
journal, June 1963

Aspects of selective oxidation and ammoxidation mechanisms over bismuth molybdate catalysts. 3. Substituent effects in the selective oxidation of allylbenzenes
journal, April 1981

The mechanism of oxygen atom incorporation into the products of propylene oxidation over bismuth molybdate*1
journal, November 1970

The Mechanism for the Partial Oxidation of Propylene over Bismuth Molybdate Catalysts
journal, February 1989

The oxidation of propene over bismuth oxide, molybdenum oxide, and bismuth molybdate catalysts
journal, December 1969

Oxidation of butylenes and propylene over bismuth molybdate
journal, August 1964

The kinetics of selective oxidation of propene on bismuth vanadium molybdenum oxide catalysts
journal, December 2013

Heterogeneous selective ammoxidation over bismuth molybdate catalysts
journal, November 1973

Investigation of the mechanism of catalytic oxidation of propylene to acrolein and acrylonitrile*1
journal, February 1963

Reduction of Bi2O3$z.sbnd;MoO3 catalyst during the ammoxidation of propylene in the absence of gaseous oxygen
journal, November 1968

Redox kinetics of bismuth molybdate ammoxidation catalysts*1
journal, December 1980

Surface intermediates in selective propylene oxidation and ammoxidation over heterogeneous molybdate and antimonate catalysts
journal, June 1984

Mechanism of Selective Oxidation and Ammoxidation of Propene on Bismuth Molybdates from DFT Calculations on Model Clusters
journal, June 2002

A polyoxometalate incorporating an organoimido ligand: preparation and structure of [Mo5O18(MoNC6H4CH3)]2-
journal, January 1992

Simple, high yield syntheses of molybdenum(VI) bis(imido) complexes of the type Mo(NR)2Cl2(1,2-dimethoxyethane)
journal, May 1992

Molybdenum(VI) imido complexes: formation of [Mo(NPh)(S2CNR2)3]X and [Mo(NPh)(S2CNR2)2(μ-MoO4)]2 (R = Me, Et) from the reaction of [MoO2(S2CNR2)2] and PhNCO under aerobic conditions
journal, November 2009

Mechanism of Selective Oxidation of Propene to Acrolein on Bismuth Molybdates from Quantum Mechanical Calculations
journal, November 2007

Mechanism of Selective Ammoxidation of Propene to Acrylonitrile on Bismuth Molybdates from Quantum Mechanical Calculations
journal, August 2010

Adsorption equilibria of acrolein and ammonia on the bismuth molybdate koechlinite catalyst
journal, June 1974

Influence of organic species on surface area of bismuth molybdate catalysts in complexation and spray drying methods
journal, July 2004

Redetermination of the crystal structure of α-Bi2O3.3MoO3 by neutron diffraction and the catalytic oxidation of propene
journal, June 1985

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory
journal, July 2012

Physisorption and chemisorption of alkanes and alkenes in H-FAU: a combined ab initio–statistical thermodynamics study
journal, January 2009

The Influence of Functionals on Density Functional Theory Calculations of the Properties of Reducible Transition Metal Oxide Catalysts
journal, November 2013

Aspects of selective oxidation and ammoxidation mechanisms over bismuth molybdate catalysts 4. Allyl amine as a probe for nitrogen insertion
journal, June 1982

Aspects of selective oxidation and ammoxidation mechanisms over bismuth molybdate catalysts *1II. Allyl alcohol as a probe for the allylic intermediate
journal, May 1980

Characterization and reactivity of MoO3/SiO2 catalysts in the selective catalytic oxidation of ammonia to N2
journal, August 2000

Propane ammoxidation over MoVTeNb oxide catalyst in a microchannel reactor
journal, September 2018

Catalytic oxidative coupling promoted by bismuth TEMPOxide complexes
journal, January 2018