Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction

Kulkarni, Ambarish; Siahrostami, Samira; Patel, Anjli; Nørskov, Jens K.

doi:10.1021/acs.chemrev.7b00488

Title: Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction

Abstract

Despite the dedicated search for novel catalysts for fuel cell applications, the intrinsic oxygen reduction reaction (ORR) activity of materials has not improved significantly over the past decade. Here in this paper, we review the role of theory in understanding the ORR mechanism and highlight the descriptor-based approaches that have been used to identify catalysts with increased activity. Specifically, by showing that the performance of the commonly studied materials (e.g., metals, alloys, carbons, etc.) is limited by unfavorable scaling relationships (for binding energies of reaction intermediates), we present a number of alternative strategies that may lead to the design and discovery of more promising materials for ORR.

Authors:

Kulkarni, Ambarish ^[1];

^[1]; Patel, Anjli ^[1]; Nørskov, Jens K. ^[2]

Stanford Univ., CA (United States). SUNCAT Center for Interface Science and Catalysis, Dept. of Chemical Engineering
Stanford Univ., CA (United States). SUNCAT Center for Interface Science and Catalysis, Dept. of Chemical Engineering; SLAC National Accelerator Lab., Menlo Park, CA (United States)

Publication Date:: 2018-02-06

Research Org.:: SLAC National Accelerator Lab., Menlo Park, CA (United States)

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

OSTI Identifier:: 1471506

Grant/Contract Number:: AC02-76SF00515

Resource Type:: Accepted Manuscript

Journal Name:: Chemical Reviews

Additional Journal Information:: Journal Volume: 118; Journal Issue: 5; Journal ID: ISSN 0009-2665

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Kulkarni, Ambarish, Siahrostami, Samira, Patel, Anjli, and Nørskov, Jens K. Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction.  United States: N. p., 2018. 
Web.  doi:10.1021/acs.chemrev.7b00488.

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                    Kulkarni, Ambarish, Siahrostami, Samira, Patel, Anjli, & Nørskov, Jens K. Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction.  United States.  https://doi.org/10.1021/acs.chemrev.7b00488

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                    Kulkarni, Ambarish, Siahrostami, Samira, Patel, Anjli, and Nørskov, Jens K. Tue .  
"Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction".  United States.  https://doi.org/10.1021/acs.chemrev.7b00488.  https://www.osti.gov/servlets/purl/1471506.

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@article{osti_1471506,

  title        = {Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction},

  author       = {Kulkarni, Ambarish and Siahrostami, Samira and Patel, Anjli and Nørskov, Jens K.},

  abstractNote = {Despite the dedicated search for novel catalysts for fuel cell applications, the intrinsic oxygen reduction reaction (ORR) activity of materials has not improved significantly over the past decade. Here in this paper, we review the role of theory in understanding the ORR mechanism and highlight the descriptor-based approaches that have been used to identify catalysts with increased activity. Specifically, by showing that the performance of the commonly studied materials (e.g., metals, alloys, carbons, etc.) is limited by unfavorable scaling relationships (for binding energies of reaction intermediates), we present a number of alternative strategies that may lead to the design and discovery of more promising materials for ORR.},

  doi          = {10.1021/acs.chemrev.7b00488},

  journal      = {Chemical Reviews},

  number       = 5,

  volume       = 118,

  place        = {United States},

  year         = {2018},

  month        = {2}

}

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Title: Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction

Abstract

Citation Formats

The path towards sustainable energy journal, December 2016

Electrocatalyst approaches and challenges for automotive fuel cells journal, June 2012

Activity benchmarks and requirements for Pt, Pt-alloy, and non-Pt oxygen reduction catalysts for PEMFCs journal, March 2005

Just a Dream—or Future Reality? journal, April 2009

Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode journal, November 2004

Combining theory and experiment in electrocatalysis: Insights into materials design journal, January 2017

Highly efficient and robust cathode materials for low-temperature solid oxide fuel cells: PrBa0.5Sr0.5Co2−xFexO5+δ journal, August 2013

Solid oxide fuel cells journal, November 2002

Surface science studies of model fuel cell electrocatalysts journal, April 2002

Recent advances in the design of tailored nanomaterials for efficient oxygen reduction reaction journal, November 2016

Kinetics of Oxygen Reduction on Pt(hkl) Electrodes: Implications for the Crystallite Size Effect with Supported Pt Electrocatalysts journal, January 1997

Structural effects in electrocatalysis: oxygen reduction on platinum low index single-crystal surfaces in perchloric acid solutions journal, October 1994

Direct observation of the oxygenated species during oxygen reduction on a platinum fuel cell cathode journal, December 2013

Theoretical Studies of Potential-Dependent and Competing Mechanisms of the Electrocatalytic Oxygen Reduction Reaction on Pt(111) journal, October 2010

The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations journal, November 2010

A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals journal, October 2015

Estimations of electric field effects on the oxygen reduction reaction based on the density functional theory journal, January 2007

Structural effects in electrocatalysis journal, May 1984

Development of a reactor with carbon catalysts for modular-scale, low-cost electrochemical generation of H 2 O 2 journal, January 2017

Enabling direct H2O2 production through rational electrocatalyst design journal, November 2013

Surface Pourbaix diagrams and oxygen reduction activity of Pt, Ag and Ni(111) surfaces studied by DFT journal, January 2008

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts journal, September 2009

Identifying active surface phases for metal oxide electrocatalysts: a study of manganese oxide bi-functional catalysts for oxygen reduction and water oxidation catalysis journal, January 2012

Oxygen reduction on nanocrystalline ruthenia – local structure effects journal, January 2015

Targeted design of α-MnO2 based catalysts for oxygen reduction journal, February 2016

Design principles for oxygen-reduction activity on perovskite oxide catalysts for fuel cells and metal–air batteries journal, June 2011

Trends in oxygen reduction and methanol activation on transition metal chalcogenides journal, November 2011

Density Functional Theory (DFT) Computation of the Oxygen Reduction Reaction (ORR) on Titanium Nitride (TiN) Surface journal, September 2014

High-performance oxygen reduction and evolution carbon catalysis: From mechanistic studies to device integration journal, November 2016

Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces journal, July 2007

Density functional theory in surface chemistry and catalysis journal, January 2011

New design paradigm for heterogeneous catalysts journal, April 2015

Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces journal, July 2012

Recent advancements in Pt and Pt-free catalysts for oxygen reduction reaction journal, January 2015

Oxygen Reduction Reaction on Pt and Pt Bimetallic Surfaces: A Selective Review journal, July 2001

A review of Pt-based electrocatalysts for oxygen reduction reaction journal, May 2017

Enhancement of the Electroreduction of Oxygen on Pt Alloys with Fe, Ni, and Co journal, January 1999

Surface Composition Effects in Electrocatalysis: Kinetics of Oxygen Reduction on Well-Defined Pt 3 Ni and Pt 3 Co Alloy Surfaces journal, November 2002

The Impact of Geometric and Surface Electronic Properties of Pt-Catalysts on the Particle Size Effect in Electrocatalysis journal, August 2005

Role of Surface Steps of Pt Nanoparticles on the Electrochemical Activity for Oxygen Reduction journal, April 2010

Size-Dependent Activity of Palladium Nanoparticles for Oxygen Electroreduction in Alkaline Solutions journal, January 2009

A Combinatorial Approach to the Study of Particle Size Effects on Supported Electrocatalysts: Oxygen Reduction on Gold journal, September 2006

Trends in electrocatalysis on extended and nanoscale Pt-bimetallic alloy surfaces journal, February 2007

Changing the Activity of Electrocatalysts for Oxygen Reduction by Tuning the Surface Electronic Structure journal, April 2006

Towards the computational design of solid catalysts journal, April 2009

Trends in the Electrochemical Synthesis of H 2 O 2 : Enhancing Activity and Selectivity by Electrocatalytic Site Engineering journal, February 2014

Tandem cathode for proton exchange membrane fuel cells journal, January 2013

Theoretical Study of Solvent Effects on the Platinum-Catalyzed Oxygen Reduction Reaction journal, February 2010

Mechanistic Study of the Electrochemical Oxygen Reduction Reaction on Pt(111) Using Density Functional Theory journal, August 2006

Ab Initio Molecular Dynamics Simulations of the Oxygen Reduction Reaction on a Pt(111) Surface in the Presence of Hydrated Hydronium (H 3 O) + (H 2 O) 2 : Direct or Series Pathway? journal, August 2005

First-Principles Analysis of the Initial Electroreduction Steps of Oxygen over Pt(111) journal, January 2009

Modeling the electrified solid–liquid interface journal, November 2008

Steady state oxygenreduction and cyclic voltammetry journal, January 2009

Unifying Kinetic and Thermodynamic Analysis of 2 e – and 4 e – Reduction of Oxygen on Metal Surfaces journal, March 2014

Structural effects in electrocatalysis: Oxygen and hydrogen peroxide reduction on single crystal gold electrodes and the effects of lead ad-atoms journal, September 1982

Electrocatalysis of oxygen on single crystal gold electrodes journal, July 1989

Mesoporous Nitrogen-Doped Carbon for the Electrocatalytic Synthesis of Hydrogen Peroxide journal, February 2012

High-Yield Electrosynthesis of Hydrogen Peroxide from Oxygen Reduction by Hierarchically Porous Carbon journal, April 2015

Quasi-reversible two-electron reduction of oxygen at gold electrodes modified with a self-assembled submonolayer of cysteine journal, March 2003

A scenario for oxygen reduction in alkaline media journal, August 2016

The influence of OH− chemisorption on the catalytic properties of gold single crystal surfaces for oxygen reduction in alkaline solutions journal, February 1996

The influence of pH on reaction pathways for O2 reduction on the Au(100) face journal, January 1996

Oxygen reduction at electrochemically deposited crystallographically oriented Au(100)-like gold nanoparticles journal, January 2005

An extraordinary electrocatalytic reduction of oxygen on gold nanoparticles-electrodeposited gold electrodes1 journal, April 2002

pH Effect on Electrochemistry of Nitrogen-Doped Carbon Catalyst for Oxygen Reduction Reaction journal, June 2015

Elucidating Oxygen Reduction Active Sites in Pyrolyzed Metal–Nitrogen Coordinated Non-Precious-Metal Electrocatalyst Systems journal, April 2014

pH-effect on oxygen reduction activity of Fe-based electro-catalysts journal, October 2009

A Model for the pH-Dependent Selectivity of the Oxygen Reduction Reaction Electrocatalyzed by N-Doped Graphitic Carbon journal, October 2016

Tuning the Activity of Pt(111) for Oxygen Electroreduction by Subsurface Alloying journal, April 2011

Improved Oxygen Reduction Activity on Pt3Ni(111) via Increased Surface Site Availability journal, January 2007

High-performance transition metal-doped Pt3Ni octahedra for oxygen reduction reaction journal, June 2015

Dealloyed Pt-based core-shell oxygen reduction electrocatalysts journal, November 2016

Role of Structural and Electronic Properties of Pt and Pt Alloys on Electrocatalysis of Oxygen Reduction journal, January 1995

Tuning the activity of Pt alloy electrocatalysts by means of the lanthanide contraction journal, March 2016

Charge redistribution in core-shell nanoparticles to promote oxygen reduction journal, May 2009

Oxygen Reduction on Well-Defined Core−Shell Nanocatalysts: Particle Size, Facet, and Pt Shell Thickness Effects journal, December 2009

Controlling the Catalytic Activity of Platinum-Monolayer Electrocatalysts for Oxygen Reduction with Different Substrates journal, March 2005

The path towards sustainable energy
journal, December 2016

Electrocatalyst approaches and challenges for automotive fuel cells
journal, June 2012

Activity benchmarks and requirements for Pt, Pt-alloy, and non-Pt oxygen reduction catalysts for PEMFCs
journal, March 2005

Just a Dream—or Future Reality?
journal, April 2009

Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
journal, November 2004

Combining theory and experiment in electrocatalysis: Insights into materials design
journal, January 2017

Highly efficient and robust cathode materials for low-temperature solid oxide fuel cells: PrBa0.5Sr0.5Co2−xFexO5+δ
journal, August 2013

Solid oxide fuel cells
journal, November 2002

Surface science studies of model fuel cell electrocatalysts
journal, April 2002

Recent advances in the design of tailored nanomaterials for efficient oxygen reduction reaction
journal, November 2016

Kinetics of Oxygen Reduction on Pt(hkl) Electrodes: Implications for the Crystallite Size Effect with Supported Pt Electrocatalysts
journal, January 1997

Structural effects in electrocatalysis: oxygen reduction on platinum low index single-crystal surfaces in perchloric acid solutions
journal, October 1994

Direct observation of the oxygenated species during oxygen reduction on a platinum fuel cell cathode
journal, December 2013

Theoretical Studies of Potential-Dependent and Competing Mechanisms of the Electrocatalytic Oxygen Reduction Reaction on Pt(111)
journal, October 2010

The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations
journal, November 2010

A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals
journal, October 2015

Estimations of electric field effects on the oxygen reduction reaction based on the density functional theory
journal, January 2007

Structural effects in electrocatalysis
journal, May 1984

Development of a reactor with carbon catalysts for modular-scale, low-cost electrochemical generation of H ₂ O ₂
journal, January 2017

Enabling direct H2O2 production through rational electrocatalyst design
journal, November 2013

Surface Pourbaix diagrams and oxygen reduction activity of Pt, Ag and Ni(111) surfaces studied by DFT
journal, January 2008

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts
journal, September 2009

Identifying active surface phases for metal oxide electrocatalysts: a study of manganese oxide bi-functional catalysts for oxygen reduction and water oxidation catalysis
journal, January 2012

Oxygen reduction on nanocrystalline ruthenia – local structure effects
journal, January 2015

Targeted design of α-MnO2 based catalysts for oxygen reduction
journal, February 2016

Design principles for oxygen-reduction activity on perovskite oxide catalysts for fuel cells and metal–air batteries
journal, June 2011

Trends in oxygen reduction and methanol activation on transition metal chalcogenides
journal, November 2011

Density Functional Theory (DFT) Computation of the Oxygen Reduction Reaction (ORR) on Titanium Nitride (TiN) Surface
journal, September 2014

High-performance oxygen reduction and evolution carbon catalysis: From mechanistic studies to device integration
journal, November 2016

Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces
journal, July 2007

Density functional theory in surface chemistry and catalysis
journal, January 2011

New design paradigm for heterogeneous catalysts
journal, April 2015

Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces
journal, July 2012

Recent advancements in Pt and Pt-free catalysts for oxygen reduction reaction
journal, January 2015

Oxygen Reduction Reaction on Pt and Pt Bimetallic Surfaces: A Selective Review
journal, July 2001

A review of Pt-based electrocatalysts for oxygen reduction reaction
journal, May 2017

Enhancement of the Electroreduction of Oxygen on Pt Alloys with Fe, Ni, and Co
journal, January 1999

Surface Composition Effects in Electrocatalysis: Kinetics of Oxygen Reduction on Well-Defined Pt ₃ Ni and Pt ₃ Co Alloy Surfaces
journal, November 2002

The Impact of Geometric and Surface Electronic Properties of Pt-Catalysts on the Particle Size Effect in Electrocatalysis
journal, August 2005

Role of Surface Steps of Pt Nanoparticles on the Electrochemical Activity for Oxygen Reduction
journal, April 2010

Size-Dependent Activity of Palladium Nanoparticles for Oxygen Electroreduction in Alkaline Solutions
journal, January 2009

A Combinatorial Approach to the Study of Particle Size Effects on Supported Electrocatalysts: Oxygen Reduction on Gold
journal, September 2006

Trends in electrocatalysis on extended and nanoscale Pt-bimetallic alloy surfaces
journal, February 2007

Changing the Activity of Electrocatalysts for Oxygen Reduction by Tuning the Surface Electronic Structure
journal, April 2006

Towards the computational design of solid catalysts
journal, April 2009

Trends in the Electrochemical Synthesis of H ₂ O ₂ : Enhancing Activity and Selectivity by Electrocatalytic Site Engineering
journal, February 2014

Tandem cathode for proton exchange membrane fuel cells
journal, January 2013

Theoretical Study of Solvent Effects on the Platinum-Catalyzed Oxygen Reduction Reaction
journal, February 2010

Mechanistic Study of the Electrochemical Oxygen Reduction Reaction on Pt(111) Using Density Functional Theory
journal, August 2006

Ab Initio Molecular Dynamics Simulations of the Oxygen Reduction Reaction on a Pt(111) Surface in the Presence of Hydrated Hydronium (H ₃ O) ⁺ (H ₂ O) ₂ : Direct or Series Pathway?
journal, August 2005

First-Principles Analysis of the Initial Electroreduction Steps of Oxygen over Pt(111)
journal, January 2009

Modeling the electrified solid–liquid interface
journal, November 2008

Steady state oxygenreduction and cyclic voltammetry
journal, January 2009

Unifying Kinetic and Thermodynamic Analysis of 2 e ^– and 4 e ^– Reduction of Oxygen on Metal Surfaces
journal, March 2014

Structural effects in electrocatalysis: Oxygen and hydrogen peroxide reduction on single crystal gold electrodes and the effects of lead ad-atoms
journal, September 1982

Electrocatalysis of oxygen on single crystal gold electrodes
journal, July 1989

Mesoporous Nitrogen-Doped Carbon for the Electrocatalytic Synthesis of Hydrogen Peroxide
journal, February 2012

High-Yield Electrosynthesis of Hydrogen Peroxide from Oxygen Reduction by Hierarchically Porous Carbon
journal, April 2015

Quasi-reversible two-electron reduction of oxygen at gold electrodes modified with a self-assembled submonolayer of cysteine
journal, March 2003

A scenario for oxygen reduction in alkaline media
journal, August 2016

The influence of OH− chemisorption on the catalytic properties of gold single crystal surfaces for oxygen reduction in alkaline solutions
journal, February 1996

The influence of pH on reaction pathways for O2 reduction on the Au(100) face
journal, January 1996

Oxygen reduction at electrochemically deposited crystallographically oriented Au(100)-like gold nanoparticles
journal, January 2005

An extraordinary electrocatalytic reduction of oxygen on gold nanoparticles-electrodeposited gold electrodes1
journal, April 2002

pH Effect on Electrochemistry of Nitrogen-Doped Carbon Catalyst for Oxygen Reduction Reaction
journal, June 2015

Elucidating Oxygen Reduction Active Sites in Pyrolyzed Metal–Nitrogen Coordinated Non-Precious-Metal Electrocatalyst Systems
journal, April 2014

pH-effect on oxygen reduction activity of Fe-based electro-catalysts
journal, October 2009

A Model for the pH-Dependent Selectivity of the Oxygen Reduction Reaction Electrocatalyzed by N-Doped Graphitic Carbon
journal, October 2016

Tuning the Activity of Pt(111) for Oxygen Electroreduction by Subsurface Alloying
journal, April 2011

Improved Oxygen Reduction Activity on Pt₃Ni(111) via Increased Surface Site Availability
journal, January 2007

High-performance transition metal-doped Pt3Ni octahedra for oxygen reduction reaction
journal, June 2015

Dealloyed Pt-based core-shell oxygen reduction electrocatalysts
journal, November 2016

Role of Structural and Electronic Properties of Pt and Pt Alloys on Electrocatalysis of Oxygen Reduction
journal, January 1995

Tuning the activity of Pt alloy electrocatalysts by means of the lanthanide contraction
journal, March 2016

Charge redistribution in core-shell nanoparticles to promote oxygen reduction
journal, May 2009

Oxygen Reduction on Well-Defined Core−Shell Nanocatalysts: Particle Size, Facet, and Pt Shell Thickness Effects
journal, December 2009

Controlling the Catalytic Activity of Platinum-Monolayer Electrocatalysts for Oxygen Reduction with Different Substrates
journal, March 2005

Enhanced Activity for Oxygen Reduction Reaction on “Pt ₃ Co” Nanoparticles: Direct Evidence of Percolated and Sandwich-Segregation Structures
journal, October 2008

Record activity and stability of dealloyed bimetallic catalysts for proton exchange membrane fuel cells
journal, January 2015

Progress in the Development of Oxygen Reduction Reaction Catalysts for Low-Temperature Fuel Cells
journal, June 2016