Dilute Alloys Based on Au, Ag, or Cu for Efficient Catalysis: From Synthesis to Active Sites

Lee, Jennifer D.; Miller, Jeffrey B.; Shneidman, Anna V.; Sun, Lixin; Weaver, Jason F.; Aizenberg, Joanna; Biener, Juergen; Boscoboinik, J. Anibal; Foucher, Alexandre C.; Frenkel, Anatoly I.; van der Hoeven, Jessi E. S.; Kozinsky, Boris; Marcella, Nicholas; Montemore, Matthew M.; Ngan, Hio Tong; O’Connor, Christopher R.; Owen, Cameron J.; Stacchiola, Dario J.; Stach, Eric A.; Madix, Robert J.; Sautet, Philippe; Friend, Cynthia M.

doi:10.1021/acs.chemrev.1c00967

Title: Dilute Alloys Based on Au, Ag, or Cu for Efficient Catalysis: From Synthesis to Active Sites

Abstract

The development of new catalyst materials for energy-efficient chemical synthesis is critical as over 80% of industrial processes rely on catalysts, with many of the most energy-intensive processes specifically using heterogeneous catalysis. Catalytic performance is a complex interplay of phenomena involving temperature, pressure, gas composition, surface composition and structure over multiple length and time scales. In response to this complexity, the integrated approach to heterogeneous dilute-alloy catalysis reviewed here brings together materials synthesis, mechanistic surface chemistry, reaction kinetics, in-situ and operando characterization, and theoretical calculations in a coordinated effort to develop design principles to predict and improve catalytic selectivity. Dilute alloy catalysts—in which isolated atoms or small ensembles of the minority metal on the host metal lead to enhanced reactivity while retaining selectivity—are particularly promising as selective catalysts. Several dilute alloy materials using Au, Ag and Cu as the majority host element, including more recently introduced support-free nanoporous metals and oxide-supported nanoparticle "raspberry colloid templated (RCT)" materials, are reviewed for selective oxidation and hydrogenation reactions. Progress in understanding how such dilute alloy catalysts can be used to enhance selectivity of key synthetic reactions is reviewed, including quantitative scaling from model studies to catalytic conditions. The dynamic evolution of catalyst structuremore »« less

Authors:

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^[1]; Shneidman, Anna V. ^[1];

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Harvard Univ., Cambridge, MA (United States)
Univ. of Florida, Gainesville, FL (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States)
Univ. of Pennsylvania, Philadelphia, PA (United States)
Stony Brook Univ., NY (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)
Stony Brook Univ., NY (United States)
Tulane Univ., New Orleans, LA (United States)
Univ. of California, Los Angeles, CA (United States)

Publication Date:: Mon Mar 07 00:00:00 EST 2022

Research Org.:: Harvard Univ., Cambridge, MA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1867202

Alternate Identifier(s):: OSTI ID: 1876682

Report Number(s):: LLNL-JRNL-819644
Journal ID: ISSN 0009-2665

Grant/Contract Number:: SC0012573; AC52-07NA27344

Resource Type:: Accepted Manuscript

Journal Name:: Chemical Reviews

Additional Journal Information:: Journal Volume: 122; Journal Issue: 9; Journal ID: ISSN 0009-2665

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Lee, Jennifer D., Miller, Jeffrey B., Shneidman, Anna V., Sun, Lixin, Weaver, Jason F., Aizenberg, Joanna, Biener, Juergen, Boscoboinik, J. Anibal, Foucher, Alexandre C., Frenkel, Anatoly I., van der Hoeven, Jessi E. S., Kozinsky, Boris, Marcella, Nicholas, Montemore, Matthew M., Ngan, Hio Tong, O’Connor, Christopher R., Owen, Cameron J., Stacchiola, Dario J., Stach, Eric A., Madix, Robert J., Sautet, Philippe, and Friend, Cynthia M. Dilute Alloys Based on Au, Ag, or Cu for Efficient Catalysis: From Synthesis to Active Sites.  United States: N. p., 2022. 
Web.  doi:10.1021/acs.chemrev.1c00967.

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                    Lee, Jennifer D., Miller, Jeffrey B., Shneidman, Anna V., Sun, Lixin, Weaver, Jason F., Aizenberg, Joanna, Biener, Juergen, Boscoboinik, J. Anibal, Foucher, Alexandre C., Frenkel, Anatoly I., van der Hoeven, Jessi E. S., Kozinsky, Boris, Marcella, Nicholas, Montemore, Matthew M., Ngan, Hio Tong, O’Connor, Christopher R., Owen, Cameron J., Stacchiola, Dario J., Stach, Eric A., Madix, Robert J., Sautet, Philippe, & Friend, Cynthia M. Dilute Alloys Based on Au, Ag, or Cu for Efficient Catalysis: From Synthesis to Active Sites.  United States.  https://doi.org/10.1021/acs.chemrev.1c00967

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                    Lee, Jennifer D., Miller, Jeffrey B., Shneidman, Anna V., Sun, Lixin, Weaver, Jason F., Aizenberg, Joanna, Biener, Juergen, Boscoboinik, J. Anibal, Foucher, Alexandre C., Frenkel, Anatoly I., van der Hoeven, Jessi E. S., Kozinsky, Boris, Marcella, Nicholas, Montemore, Matthew M., Ngan, Hio Tong, O’Connor, Christopher R., Owen, Cameron J., Stacchiola, Dario J., Stach, Eric A., Madix, Robert J., Sautet, Philippe, and Friend, Cynthia M. Mon .  
"Dilute Alloys Based on Au, Ag, or Cu for Efficient Catalysis: From Synthesis to Active Sites".  United States.  https://doi.org/10.1021/acs.chemrev.1c00967.  https://www.osti.gov/servlets/purl/1867202.

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@article{osti_1867202,

  title        = {Dilute Alloys Based on Au, Ag, or Cu for Efficient Catalysis: From Synthesis to Active Sites},

  author       = {Lee, Jennifer D. and Miller, Jeffrey B. and Shneidman, Anna V. and Sun, Lixin and Weaver, Jason F. and Aizenberg, Joanna and Biener, Juergen and Boscoboinik, J. Anibal and Foucher, Alexandre C. and Frenkel, Anatoly I. and van der Hoeven, Jessi E. S. and Kozinsky, Boris and Marcella, Nicholas and Montemore, Matthew M. and Ngan, Hio Tong and O’Connor, Christopher R. and Owen, Cameron J. and Stacchiola, Dario J. and Stach, Eric A. and Madix, Robert J. and Sautet, Philippe and Friend, Cynthia M.},

  abstractNote = {The development of new catalyst materials for energy-efficient chemical synthesis is critical as over 80% of industrial processes rely on catalysts, with many of the most energy-intensive processes specifically using heterogeneous catalysis. Catalytic performance is a complex interplay of phenomena involving temperature, pressure, gas composition, surface composition and structure over multiple length and time scales. In response to this complexity, the integrated approach to heterogeneous dilute-alloy catalysis reviewed here brings together materials synthesis, mechanistic surface chemistry, reaction kinetics, in-situ and operando characterization, and theoretical calculations in a coordinated effort to develop design principles to predict and improve catalytic selectivity. Dilute alloy catalysts—in which isolated atoms or small ensembles of the minority metal on the host metal lead to enhanced reactivity while retaining selectivity—are particularly promising as selective catalysts. Several dilute alloy materials using Au, Ag and Cu as the majority host element, including more recently introduced support-free nanoporous metals and oxide-supported nanoparticle "raspberry colloid templated (RCT)" materials, are reviewed for selective oxidation and hydrogenation reactions. Progress in understanding how such dilute alloy catalysts can be used to enhance selectivity of key synthetic reactions is reviewed, including quantitative scaling from model studies to catalytic conditions. The dynamic evolution of catalyst structure and composition studied in surface science and catalytic conditions and their relationship to catalytic function are also discussed, followed by advanced characterization and theoretical modeling that have been developed to determine the distribution of minority metal atoms at or near the surface. Furthermore, the integrated approach demonstrates the success of bridging the divide between fundamental knowledge and design of catalytic processes in complex catalytic systems, which can accelerate the development of new and efficient catalytic processes.},

  doi          = {10.1021/acs.chemrev.1c00967},

  journal      = {Chemical Reviews},

  number       = 9,

  volume       = 122,

  place        = {United States},

  year         = {Mon Mar 07 00:00:00 EST 2022},

  month        = {Mon Mar 07 00:00:00 EST 2022}

}

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Pd–Cu Alloy Nanoparticles Confined within Mesoporous Hollow Carbon Spheres for the Hydrogenation of CO 2 to Formate journal, February 2021

How Does Nanoporous Gold Dissociate Molecular Oxygen? journal, July 2016

Electrified methane reforming: A compact approach to greener industrial hydrogen production journal, May 2019

Understanding the Composition and Activity of Electrocatalytic Nanoalloys in Aqueous Solvents: A Combination of DFT and Accurate Neural Network Potentials journal, April 2014

CO oxidation on single and multilayer Pd oxides on Pd(111): mechanistic insights from RAIRS journal, January 2014

CO oxidation on gold nanoparticles: Theoretical studies journal, September 2005

Facile Ester Synthesis on Ag-Modified Nanoporous Au: Oxidative Coupling of Ethanol and 1-Butanol Under UHV Conditions journal, April 2015

Formation, atomic distribution and mixing energy in two-dimensional PdxAg1−x surface alloys on Pd(111) journal, January 2012

Acetylene hydrogenation over structured Au–Pd catalysts journal, January 2016

The selective oxidation of CH3OH to H2CO on a copper(110) catalyst journal, June 1978

Active Sites of Pd-Doped Flat and Stepped Cu(111) Surfaces for H 2 Dissociation in Heterogeneous Catalytic Hydrogenation journal, April 2013

Biphasic Pd−Au Alloy Catalyst for Low-Temperature CO Oxidation journal, August 2010

O 2 Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts journal, November 2017

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

Controlling a spillover pathway with the molecular cork effect journal, April 2013

Compositional effect of two-dimensional monodisperse AuPd bimetallic nanoparticle arrays fabricated by block copolymer nanopatterning on catalytic activity of CO oxidation journal, January 2018

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations journal, January 2011

Selective non-oxidative dehydrogenation of ethanol to acetaldehyde and hydrogen on highly dilute NiCu alloys journal, May 2017

Multiscale Morphology of Nanoporous Copper Made from Intermetallic Phases journal, July 2017

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons journal, April 2010

Dissociative Adsorption of Hydrogen on PdO(101) Studied by HRCLS and DFT journal, June 2013

Ethanol dehydrogenation by gold catalysts: The effect of the gold particle size and the presence of oxygen journal, June 2009

X-ray-absorption study of the interaction of hydrogen with clusters of supported palladium journal, May 1989

Self-assembly of acetate adsorbates drives atomic rearrangement on the Au(110) surface journal, October 2016

Reaction Kinetics and Polarization-Modulation Infrared Reflection Absorption Spectroscopy (PM-IRAS) Investigation of CO Oxidation over Supported Pd−Au Alloy Catalysts
journal, February 2010

Applications of extended X-ray absorption fine-structure spectroscopy to studies of bimetallic nanoparticle catalysts
journal, January 2012

Modeling chemical reactions on surfaces: The roles of chemical bonding and van der Waals interactions
journal, December 2019

Development of a ReaxFF potential for Pt–O systems describing the energetics and dynamics of Pt-oxide formation
journal, January 2014

Heterogeneous Catalysis: A Central Science for a Sustainable Future
journal, March 2017

Dealloying by metallic melt
journal, April 2011

Lonely Atoms with Special Gifts: Breaking Linear Scaling Relationships in Heterogeneous Catalysis with Single-Atom Alloys
journal, September 2018

Cu/Al 2 O 3 catalysts modified with Pd for selective acetylene hydrogenation
journal, November 2014

Nanoporous Metal Foams
journal, May 2010

CO induced surface segregation as a means of improving surface composition and enhancing performance of CuPd bimetallic catalysts
journal, September 2015

Tuning the onset of ferromagnetism in heterogeneous bimetallic nanoparticles by gas phase doping
journal, November 2017

Tackling CO Poisoning with Single-Atom Alloy Catalysts
journal, May 2016

Active sites for methanol partial oxidation on nanoporous gold catalysts
journal, December 2016

Connections between the Speciation and Solubility of Ni(II) and Co(II) in Molten ZnCl ₂
journal, January 2020

New Role of Pd Hydride as a Sensor of Surface Pd Distributions in Pd−Au Catalysts
journal, December 2019

Structural Rearrangement of Au–Pd Nanoparticles under Reaction Conditions: An ab Initio Molecular Dynamics Study
journal, January 2017

Synthesis of Transportation Fuels from Biomass: Chemistry, Catalysts, and Engineering
journal, September 2006

Hydrogen Dissociation and Spillover on Individual Isolated Palladium Atoms
journal, December 2009

Assessment of van der Waals inclusive density functional theory methods for adsorption and selective dehydrogenation of formic acid on Pt(111) surface
journal, January 2019

Superior Stability of Au/SiO ₂ Compared to Au/TiO ₂ Catalysts for the Selective Hydrogenation of Butadiene
journal, July 2017

Descriptions of surface chemical reactions using a neural network representation of the potential-energy surface
journal, March 2006

Fabrication and characterization of nanoporous gold composites through chemical dealloying of two phase Al–Au alloys
journal, January 2009

Enhancing catalytic performance of dilute metal alloy nanomaterials
journal, April 2020

Direct visualization of quasi-ordered oxygen chain structures on Au(110)-(1 × 2)
journal, August 2016

Surface composition of clean and oxidized Pd75Ag25(100) from photoelectron spectroscopy and density functional theory calculations
journal, December 2012

Catalytic dehydrogenation of methanol to water-free formaldehyde
journal, February 1994

Hydrogen Activation on Silver: A Computational Study on Surface and Subsurface Oxygen Species
journal, February 2008

Modeling Segregation on AuPd(111) Surfaces with Density Functional Theory and Monte Carlo Simulations
journal, February 2017

Ag Alloyed Pd Single-Atom Catalysts for Efficient Selective Hydrogenation of Acetylene to Ethylene in Excess Ethylene
journal, May 2015

Single atom alloy: An emerging atomic site material for catalytic applications
journal, October 2020

Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials
journal, January 2016

Reduction behavior of oxidized Pd(100) and Pd75Ag25(100) surfaces using CO
journal, March 2014

Surface Oxide-Derived Nanoporous Gold Catalysts for Electrochemical CO ₂ -to-CO Reduction
journal, August 2019

Direct conversion of methanol to formaldehyde in the absence of oxygen on Cu(210)
journal, December 1995

Influence of Alloy Composition and Dealloying Solution on the Formation and Microstructure of Monolithic Nanoporous Silver through Chemical Dealloying of Al−Ag Alloys
journal, July 2009

CO Oxidation over AuPd(100) from Ultrahigh Vacuum to Near-Atmospheric Pressures: CO Adsorption-Induced Surface Segregation and Reaction Kinetics
journal, July 2009

Toward Fast and Reliable Potential Energy Surfaces for Metallic Pt Clusters by Hierarchical Delta Neural Networks
journal, August 2019

Oxygen Activation and Reaction on Pd–Au Bimetallic Surfaces
journal, May 2015

Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion
journal, June 2014

H ₂ Activation and Spillover on Catalytically Relevant Pt–Cu Single Atom Alloys
journal, August 2015

Spatially Nonuniform Reaction Rates during Selective Oxidation on Gold
journal, September 2018

Effect of undercoordinated Ag(111) defect sites on the adsorption of ethanol
journal, May 2020

The interaction of CO with PdAg/Pd(111) surface alloys—A case study of ensemble effects on a bimetallic surface
journal, January 2011

Theoretical Investigation of Hydrogen Adsorption and Dissociation on Iron and Iron Carbide Surfaces Using the ReaxFF Reactive Force Field Method
journal, April 2012

Electrochemical CO ₂ to CO reduction at high current densities using a nanoporous gold catalyst
journal, November 2020

Scalable fabrication of high activity nanoporous copper powders for electrochemical CO2 reduction via ball milling and dealloying
journal, March 2021

Control of metal-support interactions in heterogeneous catalysts to enhance activity and selectivity
journal, November 2019

Adsorption of CH ₄ −CF ₄ Mixtures in Silicalite: Simulation, Experiment, and Theory
journal, December 1997

A Comparative Ab Initio Study of Anhydrous Dehydrogenation of Linear-Chain Alcohols on Cu(110)
journal, March 2018

AgPd and CuPd Catalysts for Selective Hydrogenation of Acetylene
journal, July 2020

Surface Modifications during a Catalytic Reaction: a Combined APT and FIB/SEM Analysis of Surface Segregation
journal, July 2016

Reduction of Oxidized Pd/Ag(111) Surfaces by H ₂ : Sensitivity to PdO Island Size and Dispersion
journal, August 2020

Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials
journal, September 2013

Pd–Cu Alloy Nanoparticles Confined within Mesoporous Hollow Carbon Spheres for the Hydrogenation of CO ₂ to Formate
journal, February 2021

How Does Nanoporous Gold Dissociate Molecular Oxygen?
journal, July 2016

Electrified methane reforming: A compact approach to greener industrial hydrogen production
journal, May 2019

Understanding the Composition and Activity of Electrocatalytic Nanoalloys in Aqueous Solvents: A Combination of DFT and Accurate Neural Network Potentials
journal, April 2014

CO oxidation on single and multilayer Pd oxides on Pd(111): mechanistic insights from RAIRS
journal, January 2014

CO oxidation on gold nanoparticles: Theoretical studies
journal, September 2005

Facile Ester Synthesis on Ag-Modified Nanoporous Au: Oxidative Coupling of Ethanol and 1-Butanol Under UHV Conditions
journal, April 2015

Formation, atomic distribution and mixing energy in two-dimensional PdxAg1−x surface alloys on Pd(111)
journal, January 2012

Acetylene hydrogenation over structured Au–Pd catalysts
journal, January 2016

The selective oxidation of CH3OH to H2CO on a copper(110) catalyst
journal, June 1978

Active Sites of Pd-Doped Flat and Stepped Cu(111) Surfaces for H ₂ Dissociation in Heterogeneous Catalytic Hydrogenation
journal, April 2013

Biphasic Pd−Au Alloy Catalyst for Low-Temperature CO Oxidation
journal, August 2010

O ₂ Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts
journal, November 2017

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

Controlling a spillover pathway with the molecular cork effect
journal, April 2013

Compositional effect of two-dimensional monodisperse AuPd bimetallic nanoparticle arrays fabricated by block copolymer nanopatterning on catalytic activity of CO oxidation
journal, January 2018

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations
journal, January 2011

Selective non-oxidative dehydrogenation of ethanol to acetaldehyde and hydrogen on highly dilute NiCu alloys
journal, May 2017

Multiscale Morphology of Nanoporous Copper Made from Intermetallic Phases
journal, July 2017

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
journal, April 2010

Dissociative Adsorption of Hydrogen on PdO(101) Studied by HRCLS and DFT
journal, June 2013

Ethanol dehydrogenation by gold catalysts: The effect of the gold particle size and the presence of oxygen
journal, June 2009

X-ray-absorption study of the interaction of hydrogen with clusters of supported palladium
journal, May 1989

Self-assembly of acetate adsorbates drives atomic rearrangement on the Au(110) surface
journal, October 2016

Bioethanol dehydrogenation over copper supported on functionalized graphene materials and a high surface area graphite
journal, June 2016

Low Temperature CO Oxidation over Unsupported Nanoporous Gold
journal, January 2007

Theoretical approaches to x-ray absorption fine structure
journal, July 2000