Composition-directed Fe X Mo2-XP bimetallic catalysts for hydrodeoxygenation reactions

doi:10.1039/c7cy00324b

Title: Composition-directed Fe _X Mo _2-XP bimetallic catalysts for hydrodeoxygenation reactions

Abstract

The development of task-specific bimetallic phosphide catalysts can be accomplished by exploiting the electronic and bi-functional effects of multiple metal combinations, thus providing materials with tunable catalytic properties. Here, we present the modulation of metal compositions (i.e., Fe and Mo) in the synthesis of FeXMo _2-XP (0.88 ≤ X ≤ 1.55), leading to a series of iso-structural, orthorhombic Fe _XMo2-XP catalysts via reduction at 750 °C. Hydrodeoxygenation of phenol was selected as a probe reaction to showcase the effect of metal composition on the catalytic performance. In particular, catalysts with Fe compositions between 0.99 and 1.14 (i.e., Fe0. ₉₉Mo _1.01P and Fe _1.14Mo _0.86P) exhibited high selectivities to C–O bond cleavage of phenol with H2 to form benzene. The catalysts with the highest selectivities to C–O scission also exhibited the highest acidity as determined from NH ₃ temperature programmed desorption experiments. Density functional theory (DFT) calculations indicate the high Lewis acidity for the ~1:1 Fe:Mo compositions resulted from a greater charge separation between metallic species and P species. These compositions led to greater selectivities to benzene due to desired coordination environment of the phenol on catalytic surface, as evidenced by both DFT calculations and a time on stream study usingmore »« less

Authors:

Rensel, Dallas J. ^[1]; Kim, Jongsik ^[1]; Jain, Varsha ^[2]; Bonita, Yolanda ^[1];

^[2];

^[1]

Department of Chemical and Biomolecular Engineering; University of Notre Dame; 182 Fitzpatrick Hall; Indiana 46556; USA
Dave C. Swalm School of Chemical Engineering and Center for Advanced Vehicular Systems; Mississippi State University; USA

Publication Date:: 2017-01-01

Research Org.:: Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1492848

DOE Contract Number:: AC02-05CH11231

Resource Type:: Journal Article

Journal Name:: Catalysis Science and Technology

Additional Journal Information:: Journal Volume: 7; Journal Issue: 9; Journal ID: ISSN 2044-4753

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

Citation Formats


                    Rensel, Dallas J., Kim, Jongsik, Jain, Varsha, Bonita, Yolanda, Rai, Neeraj, and Hicks, Jason C. Composition-directed Fe X Mo2-XP bimetallic catalysts for hydrodeoxygenation reactions.  United States: N. p., 2017. 
        Web.  doi:10.1039/c7cy00324b.

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                    Rensel, Dallas J., Kim, Jongsik, Jain, Varsha, Bonita, Yolanda, Rai, Neeraj, & Hicks, Jason C. Composition-directed Fe X Mo2-XP bimetallic catalysts for hydrodeoxygenation reactions.  United States.  doi:10.1039/c7cy00324b.

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                    Rensel, Dallas J., Kim, Jongsik, Jain, Varsha, Bonita, Yolanda, Rai, Neeraj, and Hicks, Jason C. Sun .  
        "Composition-directed Fe X Mo2-XP bimetallic catalysts for hydrodeoxygenation reactions".  United States.  doi:10.1039/c7cy00324b.

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@article{osti_1492848,

  title        = {Composition-directed Fe X Mo2-XP bimetallic catalysts for hydrodeoxygenation reactions},

  author       = {Rensel, Dallas J. and Kim, Jongsik and Jain, Varsha and Bonita, Yolanda and Rai, Neeraj and Hicks, Jason C.},

  abstractNote = {The development of task-specific bimetallic phosphide catalysts can be accomplished by exploiting the electronic and bi-functional effects of multiple metal combinations, thus providing materials with tunable catalytic properties. Here, we present the modulation of metal compositions (i.e., Fe and Mo) in the synthesis of FeXMo2-XP (0.88 ≤ X ≤ 1.55), leading to a series of iso-structural, orthorhombic FeXMo2-XP catalysts via reduction at 750 °C. Hydrodeoxygenation of phenol was selected as a probe reaction to showcase the effect of metal composition on the catalytic performance. In particular, catalysts with Fe compositions between 0.99 and 1.14 (i.e., Fe0.99Mo1.01P and Fe1.14Mo0.86P) exhibited high selectivities to C–O bond cleavage of phenol with H2 to form benzene. The catalysts with the highest selectivities to C–O scission also exhibited the highest acidity as determined from NH3 temperature programmed desorption experiments. Density functional theory (DFT) calculations indicate the high Lewis acidity for the ~1:1 Fe:Mo compositions resulted from a greater charge separation between metallic species and P species. These compositions led to greater selectivities to benzene due to desired coordination environment of the phenol on catalytic surface, as evidenced by both DFT calculations and a time on stream study using a benzonitrile poison. Enhanced TOFs were also observed with catalysts exhibiting greater Lewis acid character, which reduce the activation energy required to cleave the C–O bond of phenol, as evidenced by DFT calculations. This structure–property study highlights the effects of metal composition in bimetallic phosphides to enhance the activity and selectivity for C–O bond cleavage reactions.},

  doi          = {10.1039/c7cy00324b},

  journal      = {Catalysis Science and Technology},

  issn         = {2044-4753},

  number       = 9,

  volume       = 7,

  place        = {United States},

  year         = {2017},

  month        = {1}

}

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Title: Composition-directed Fe X Mo 2-XP bimetallic catalysts for hydrodeoxygenation reactions

Abstract

Citation Formats

Next-nearest neighbour contributions to P 2p3/2 X-ray photoelectron binding energy shifts of mixed transition-metal phosphides M1−xM′xP with the MnP-type structure journal, October 2007

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SBA-15-supported nickel phosphide hydrotreating catalysts journal, January 2008

Probing cationic and ‘true’ Lewis acid sites in zeolite Y with NO and CO. An adsorption and EPR study journal, August 1997

Effects of metal substitution in transition-metal phosphides (Ni1−xM′x)2P (M′ = Cr, Fe, Co) studied by X-ray photoelectron and absorption spectroscopy journal, January 2009

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

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General Synthesis Method for Bimetallic Carbides of Group VIIIA First Row Transition Metals with Molybdenum and Tungsten journal, April 2014

Next-nearest neighbour contributions to the XPS binding energies and XANES absorption energies of P and As in transition-metal arsenide phosphides MAs1−yPy having the MnP-type structure journal, October 2008

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Ab initiomolecular dynamics for liquid metals journal, January 1993

A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives journal, October 1999

Vegard’s law journal, March 1991

Mechanism of Dehydration of Phenols on Noble Metals via First-Principles Microkinetic Modeling journal, April 2016

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

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Correlating lignin structure to aromatic products in the catalytic fast pyrolysis of lignin model compounds containing β–O–4 linkages journal, January 2014

High-precision sampling for Brillouin-zone integration in metals journal, August 1989

A scale of electronegativity based on electrostatic force journal, January 1958

Mössbauer spectroscopy investigation and hydrodesulfurization properties of iron–nickel phosphide catalysts journal, May 2010

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Ternary and higher pnictides; prospects for new materials and applications journal, January 2011

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Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal, May 1994

Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation journal, August 1993

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Adsorption characteristics of reduced Mo and Ni–Mo catalysts in the hydrodeoxygenation of benzofuran journal, August 2008

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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation journal, September 1992

Designing bimetallic catalysts for a green and sustainable future journal, January 2012

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Ligand and Ensemble Effects in Bimetallic NiFe Phosphide Catalysts for the Hydrodeoxygenation of 2-Methyltetrahydrofuran journal, September 2012

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Title: Composition-directed Fe _X Mo _2-XP bimetallic catalysts for hydrodeoxygenation reactions

Next-nearest neighbour contributions to P 2p3/2 X-ray photoelectron binding energy shifts of mixed transition-metal phosphides M1−xM′xP with the MnP-type structure
journal, October 2007

Hydrodeoxygenation of 4-Methylphenol over Unsupported MoP, MoS ₂ , and MoO _x Catalysts ^†
journal, September 2010

Bifunctional Catalysts for Upgrading of Biomass-Derived Oxygenates: A Review
journal, July 2016

Investigation of the Reaction Network of Benzofuran Hydrodeoxygenation over Sulfided and Reduced Ni–Mo/Al2O3 Catalysts
journal, March 2002

Catalytic hydrodeoxygenation I. Conversions of o-, p-, and m-cresols
journal, March 1983

SBA-15-supported nickel phosphide hydrotreating catalysts
journal, January 2008

Probing cationic and ‘true’ Lewis acid sites in zeolite Y with NO and CO. An adsorption and EPR study
journal, August 1997

Effects of metal substitution in transition-metal phosphides (Ni1−xM′x)2P (M′ = Cr, Fe, Co) studied by X-ray photoelectron and absorption spectroscopy
journal, January 2009

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Infrared Study of the Surface Properties of HTB-Type Al−, Cr−, Fe−Hydroxyfluorides
journal, March 2004

Partially nitrided molybdenum trioxide with promoted performance as an anode material for lithium-ion batteries
journal, January 2014

Bifunctional nature of a SiO2-supported Ni2P catalyst for hydrotreating: EXAFS and FTIR studies
journal, April 2006

A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006

Molybdenum Nitride/N-Doped Carbon Nanospheres for Lithium-O ₂ Battery Cathode Electrocatalyst
journal, March 2013

General Synthesis Method for Bimetallic Carbides of Group VIIIA First Row Transition Metals with Molybdenum and Tungsten
journal, April 2014

Next-nearest neighbour contributions to the XPS binding energies and XANES absorption energies of P and As in transition-metal arsenide phosphides MAs1−yPy having the MnP-type structure
journal, October 2008

Metal Phosphides: Preparation, Characterization and Catalytic Reactivity
journal, November 2012

Nanoscaled Metal Borides and Phosphides: Recent Developments and Perspectives
journal, June 2013

Metal overlayer on metal carbide substrate: unique bimetallic properties for catalysis and electrocatalysis
journal, January 2012

Hydrodeoxygenation of Anisole over Silica-Supported Ni ₂ P, MoP, and NiMoP Catalysts
journal, March 2011

Superconductivity of binary and ternary molybdenum phosphides prepared at high pressure
journal, September 2001

Ab initiomolecular dynamics for liquid metals
journal, January 1993

A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives
journal, October 1999

Vegard’s law
journal, March 1991

Mechanism of Dehydration of Phenols on Noble Metals via First-Principles Microkinetic Modeling
journal, April 2016

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

Phase Equilibria in the Mo–Fe–P System at 800 °C and Structure of Ternary Phosphide (Mo _{1– x} Fe _x ) ₃ P (0.10 ≤ x ≤ 0.15)
journal, January 2013

Zn-MOFs Containing Pyridine and Bipyridine Carboxylate Organic Linkers and Open Zn ²⁺ Sites : Zinc Metal-Organic Frameworks
journal, June 2015

Correlating lignin structure to aromatic products in the catalytic fast pyrolysis of lignin model compounds containing β–O–4 linkages
journal, January 2014

High-precision sampling for Brillouin-zone integration in metals
journal, August 1989

A scale of electronegativity based on electrostatic force
journal, January 1958

Mössbauer spectroscopy investigation and hydrodesulfurization properties of iron–nickel phosphide catalysts
journal, May 2010

Alternative catalytic materials: carbides, nitrides, phosphides and amorphous boron alloys
journal, January 2010

Ternary and higher pnictides; prospects for new materials and applications
journal, January 2011

Highly selective bimetallic FeMoP catalyst for C–O bond cleavage of aryl ethers
journal, September 2013

X-ray Spectral Line Shape Analysis of Asphalt Binders
journal, March 2013

Unprecedented selectivity to the direct desulfurization (DDS) pathway in a highly active FeNi bimetallic phosphide catalyst
journal, January 2012

Plasmonic Effects of Au/Ag Bimetallic Multispiked Nanoparticles for Photovoltaic Applications
journal, August 2014

The chemical properties of bimetallic surfaces: Importance of ensemble and electronic effects in the adsorption of sulfur and SO2
journal, January 2006

Reaction network of aldehyde hydrogenation over sulfided Ni?Mo/AlO catalysts
journal, April 2005

Hydrogenolysis of glycerol to 1,3-propanediol over bifunctional catalysts containing Pt and heteropolyacids
journal, September 2013

Carbon-supported bimetallic Pd–Fe catalysts for vapor-phase hydrodeoxygenation of guaiacol
journal, October 2013

New insights into the synergistic effect in bimetallic-boron catalysts for hydrogen generation: The Co–Ru–B system as a case study
journal, November 2012

Selective conversion of m-cresol to toluene over bimetallic Ni–Fe catalysts
journal, July 2014

Enhancing C–H Bond Activation of Methane via Temperature-Controlled, Catalyst–Plasma Interactions
journal, May 2016

Accurate and efficient algorithm for Bader charge integration
journal, February 2011

Hydrodenitrogenation of carbazole over a series of bulk NixMoP catalysts
journal, July 2007

Mn-doped Ge and Si: A Review of the Experimental Status
journal, November 2010

Catalytic hydrodeoxygenation
journal, June 2000

Theoretical and experimental studies of the adsorption geometry and reaction pathways of furfural over FeNi bimetallic model surfaces and supported catalysts
journal, August 2014

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Quantification of acidic sites of nanoscopic hydroxylated magnesium fluorides by FTIR and ¹⁵ N MAS NMR spectroscopy
journal, January 2015

Density functional embedded cluster calculations on Lewis acid centers of the α-Al ₂ O ₃ (0001) surface: Adsorption of a CO probe : Adsorption of CO Probe
journal, January 2002

Preparation of Unsupported NiMoP Catalysts for 4,6-Dimethyldibenzothiophene Hydrodesulfurization
journal, June 2014

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journal, March 2012

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journal, October 1996

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journal, May 2014

Examination of the Bonding in Binary Transition-Metal Monophosphides MP (M = Cr, Mn, Fe, Co) by X-Ray Photoelectron Spectroscopy
journal, November 2005

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journal, July 2009

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journal, November 1992

Experimental and Theoretical Insights into the Hydrogen-Efficient Direct Hydrodeoxygenation Mechanism of Phenol over Ru/TiO ₂
journal, October 2015

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, August 1993

Bimetallic dendrimer-encapsulated nanoparticles as catalysts: a review of the research advances
journal, January 2008

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journal, August 2008

Synthesis and Structure of Bimetallic Nickel Molybdenum Phosphide Solid Solutions
journal, July 2004

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992

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journal, January 2012

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journal, January 2015

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journal, January 2015

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journal, April 2011

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journal, August 2016

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journal, December 1973

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journal, September 2012

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journal, December 2014

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journal, January 2016

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journal, January 2007

Phase transformation of 316L stainless steel from wire to fiber
journal, July 2010

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