Formic Acid Electrooxidation on Pt or Pd Monolayer on Transition-Metal Single Crystals: A First-Principles Structure Sensitivity Analysis

Elnabawy, Ahmed O.; Herron, Jeffrey A.; Liang, Zhixiu; Adzic, Radoslav R.; Mavrikakis, Manos

doi:10.1021/acscatal.1c00017

Title: Formic Acid Electrooxidation on Pt or Pd Monolayer on Transition-Metal Single Crystals: A First-Principles Structure Sensitivity Analysis

Abstract

Here, we present a density functional theory analysis of trends for the electrooxidation of formic acid (FAO) on a single Pt or Pd monolayer supported on the close-packed (111) facet of transition metals (Pt*/M or Pd*/M): Au, Ag, Cu, Pt, Pd, Ir, and Rh, the close-packed (0001) facet of Os, Ru, and Re, and the open (100) facet of Au, Ag, Pt, Pd, Ir, and Rh. We show that the deposition of Pt or Pd pseudomorphic monolayers on these single crystals modifies the electronic structure of the Pt or Pd monolayer. Specifically, we found a direct correlation between the d-band center of the Pt and Pd monolayer and the free energy of adsorbed CO*, the latter being a reactivity descriptor for FAO. Together with the free energy of adsorbed OH* as a second reactivity descriptor, we depict the thermochemistry of the reaction network as phase diagrams showing calculated free energies across regions of rate-determining steps. We found that FAO is structure-sensitive on most surfaces studied. Pt*/Au(111) is predicted to be the most active among all Pt*/M(111/0001) surfaces studied, despite binding CO*, the strongest among the close-packed facets. This is the case because of its superiority in activating water to OH*,more »« less

Authors:

^[1]; Herron, Jeffrey A. ^[1]; Liang, Zhixiu ^[2]; Adzic, Radoslav R. ^[2];

^[1]

Univ. of Wisconsin, Madison, WI (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States)

Publication Date:: Mon Apr 19 00:00:00 EDT 2021

Research Org.:: Univ. of Wisconsin, Madison, WI (United States)

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

OSTI Identifier:: 1835132

Grant/Contract Number:: FG02-05ER15731; AC02-06CH11357; AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: ACS Catalysis

Additional Journal Information:: Journal Volume: 11; Journal Issue: 9; Journal ID: ISSN 2155-5435

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Formic acid electrooxidation; (111) facets; (100) facets; Pt monolayer; Pd monolayer; bimetallic

Citation Formats


                    Elnabawy, Ahmed O., Herron, Jeffrey A., Liang, Zhixiu, Adzic, Radoslav R., and Mavrikakis, Manos. Formic Acid Electrooxidation on Pt or Pd Monolayer on Transition-Metal Single Crystals: A First-Principles Structure Sensitivity Analysis.  United States: N. p., 2021. 
Web.  doi:10.1021/acscatal.1c00017.

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                    Elnabawy, Ahmed O., Herron, Jeffrey A., Liang, Zhixiu, Adzic, Radoslav R., & Mavrikakis, Manos. Formic Acid Electrooxidation on Pt or Pd Monolayer on Transition-Metal Single Crystals: A First-Principles Structure Sensitivity Analysis.  United States.  https://doi.org/10.1021/acscatal.1c00017

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                    Elnabawy, Ahmed O., Herron, Jeffrey A., Liang, Zhixiu, Adzic, Radoslav R., and Mavrikakis, Manos. Mon .  
"Formic Acid Electrooxidation on Pt or Pd Monolayer on Transition-Metal Single Crystals: A First-Principles Structure Sensitivity Analysis".  United States.  https://doi.org/10.1021/acscatal.1c00017.  https://www.osti.gov/servlets/purl/1835132.

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@article{osti_1835132,

  title        = {Formic Acid Electrooxidation on Pt or Pd Monolayer on Transition-Metal Single Crystals: A First-Principles Structure Sensitivity Analysis},

  author       = {Elnabawy, Ahmed O. and Herron, Jeffrey A. and Liang, Zhixiu and Adzic, Radoslav R. and Mavrikakis, Manos},

  abstractNote = {Here, we present a density functional theory analysis of trends for the electrooxidation of formic acid (FAO) on a single Pt or Pd monolayer supported on the close-packed (111) facet of transition metals (Pt*/M or Pd*/M): Au, Ag, Cu, Pt, Pd, Ir, and Rh, the close-packed (0001) facet of Os, Ru, and Re, and the open (100) facet of Au, Ag, Pt, Pd, Ir, and Rh. We show that the deposition of Pt or Pd pseudomorphic monolayers on these single crystals modifies the electronic structure of the Pt or Pd monolayer. Specifically, we found a direct correlation between the d-band center of the Pt and Pd monolayer and the free energy of adsorbed CO*, the latter being a reactivity descriptor for FAO. Together with the free energy of adsorbed OH* as a second reactivity descriptor, we depict the thermochemistry of the reaction network as phase diagrams showing calculated free energies across regions of rate-determining steps. We found that FAO is structure-sensitive on most surfaces studied. Pt*/Au(111) is predicted to be the most active among all Pt*/M(111/0001) surfaces studied, despite binding CO*, the strongest among the close-packed facets. This is the case because of its superiority in activating water to OH*, thus removing CO* at lower potentials than other surfaces. On similar grounds, Pt*/Pd(100), Pd*/Re(0001), Pd*/Au(111), Pd*/Ag(111), and Pd*/Pt(111) are predicted to show higher FAO activity than the corresponding monometallic Pt and Pd surfaces.},

  doi          = {10.1021/acscatal.1c00017},

  journal      = {ACS Catalysis},

  number       = 9,

  volume       = 11,

  place        = {United States},

  year         = {Mon Apr 19 00:00:00 EDT 2021},

  month        = {Mon Apr 19 00:00:00 EDT 2021}

}

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Title: Formic Acid Electrooxidation on Pt or Pd Monolayer on Transition-Metal Single Crystals: A First-Principles Structure Sensitivity Analysis

Abstract

Citation Formats

Core-Protected Platinum Monolayer Shell High-Stability Electrocatalysts for Fuel-Cell Cathodes journal, October 2010

Application of In-situ Attenuated Total Reflection-Fourier Transform Infrared Spectroscopy for the Understanding of Complex Reaction Mechanism and Kinetics: Formic Acid Oxidation on a Pt Film Electrode at Elevated Temperatures journal, May 2006

The Priority and Challenge of High-Power Performance of Low-Platinum Proton-Exchange Membrane Fuel Cells journal, March 2016

Recent advances in platinum monolayer electrocatalysts for oxygen reduction reaction: Scale-up synthesis, structure and activity of Pt shells on Pd cores journal, March 2010

Electrocatalysis of formic acid on palladium and platinum surfaces: from fundamental mechanisms to fuel cell applications journal, January 2014

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

From HCOOH to CO at Pd Electrodes: A Surface-Enhanced Infrared Spectroscopy Study journal, September 2011

Bifunctional anode catalysts for direct methanol fuel cells journal, January 2012

Platinum Monolayer Electrocatalysts: Tunable Activity, Stability, and Self-Healing Properties journal, September 2012

Near-surface alloys for hydrogen fuel cell applications journal, January 2006

Technology development for the production of biobased products from biorefinery carbohydrates—the US Department of Energy’s “Top 10” revisited journal, January 2010

On the Structure Sensitivity of Dimethyl Ether Electro-oxidation on Eight FCC Metals: A First-Principles Study journal, September 2015

Importance of Acid–Base Equilibrium in Electrocatalytic Oxidation of Formic Acid on Platinum journal, June 2013

Direct synthesis of formic acid from carbon dioxide by hydrogenation in acidic media journal, June 2014

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

Comparative theoretical study of formic acid decomposition on PtAg(111) and Pt(111) surfaces journal, January 2015

Reaction Mechanism of Vapor-Phase Formic Acid Decomposition over Platinum Catalysts: DFT, Reaction Kinetics Experiments, and Microkinetic Modeling journal, March 2020

Alloy catalysts designed from first principles journal, October 2004

Atomically thin Pt shells on Au nanoparticle cores: facile synthesis and efficient synergetic catalysis journal, January 2016

Combining Computational Modeling with Reaction Kinetics Experiments for Elucidating the In Situ Nature of the Active Site in Catalysis journal, September 2020

Theoretical Study of the Oxidation of Formic Acid on the PtAu(111) Surface in the Continuum Water Solution Phase journal, November 2012

On the effect of coverage-dependent adsorbate–adsorbate interactions for CO methanation on transition metal surfaces journal, November 2013

The effects of the specific adsorption of anion on the reactivity of the Ru(0001) surface towards CO adsorption and oxidation: in situ FTIRS studies journal, January 2008

Monodisperse AgPd Alloy Nanoparticles and Their Superior Catalysis for the Dehydrogenation of Formic Acid journal, February 2013

Elucidating the Stability and Reactivity of Surface Intermediates on Single-Atom Alloy Catalysts journal, April 2018

Hydrogen-storage materials for mobile applications journal, November 2001

Tailoring the catalytic activity of electrodes with monolayer amounts of foreign metals journal, January 2013

Adsorption of bisulfate on the Ru(0001) single crystal electrode surface journal, March 2001

How Noninnocent Spectator Species Improve the Oxygen Reduction Activity of Single-Atom Catalysts: Microkinetic Models from First-Principles Calculations journal, July 2020

Towards operating direct methanol fuel cells with highly concentrated fuel journal, June 2010

Metal monolayer deposition by replacement of metal adlayers on electrode surfaces journal, March 2001

Formic acid decomposition on Au catalysts: DFT, microkinetic modeling, and reaction kinetics experiments journal, February 2014

First-Principles Mechanistic Analysis of Dimethyl Ether Electro-Oxidation on Monometallic Single-Crystal Surfaces journal, September 2014

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

Theoretical Analysis of Transition-Metal Catalysts for Formic Acid Decomposition journal, March 2014

High-temperature passive direct methanol fuel cells operating with concentrated fuels journal, January 2015

Dipole correction for surface supercell calculations journal, May 1999

Reactivity descriptors for direct methanol fuel cell anode catalysts journal, November 2008

HCOOH oxidation on thin Pd layers on Au: Self-poisoning by the subsequent reaction of the reaction product journal, January 2013

Tuning Reaction Rates by Lateral Strain in a Palladium Monolayer journal, March 2005

Effect of Strain on the Reactivity of Metal Surfaces journal, September 1998

A first-principles study of surface and subsurface H on and in Ni(111): diffusional properties and coverage-dependent behavior journal, August 2003

Pd-Modified Shape-Controlled Pt Nanoparticles Towards Formic Acid Electrooxidation journal, March 2012

Kinetic Isolation between Turnovers on Au 18 Nanoclusters: Formic Acid Decomposition One Molecule at a Time journal, September 2019

Ligand effects in heterogeneous catalysis and electrochemistry journal, May 2007

Platinum and Palladium Monolayer Electrocatalysts for Formic Acid Oxidation journal, April 2020

Formic acid electrooxidation activity of Pt and Pt/Au catalysts: Effects of surface physical properties and irreversible adsorption of Bi journal, May 2018

Formic Acid Oxidation at Ru@Pt Core-Shell Nanoparticles journal, September 2016

Surface segregation energies in low-index open surfaces of bimetallic transition metal alloys journal, January 2009

CRC Handbook of Chemistry and Physics book, June 2014

Electrocatalytic Oxidation of Formaldehyde on Platinum under Galvanostatic and Potential Sweep Conditions Studied by Time-Resolved Surface-Enhanced Infrared Spectroscopy journal, September 2007

Platinum Monolayer Electrocatalysts for Anodic Oxidation of Alcohols journal, November 2012

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Framework for Scalable Adsorbate–Adsorbate Interaction Models journal, June 2016

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

Mechanistic Study of Electrocatalytic Oxidation of Formic Acid at Platinum in Acidic Solution by Time-Resolved Surface-Enhanced Infrared Absorption Spectroscopy journal, August 2006

The Effect of Lattice Strain on the Catalytic Properties of Pd Nanocrystals journal, September 2013

The Role of Citric Acid in Perfecting Platinum Monolayer on Palladium Nanoparticles during the Surface Limited Redox Replacement Reaction journal, January 2016

Special points for Brillouin-zone integrations journal, June 1976

Platinum Monolayer Electrocatalysts for O2 Reduction: Pt Monolayer on Pd(111) and on Carbon-Supported Pd Nanoparticles journal, July 2004

The oxidation of formic acid at noble metal electrodes journal, May 1973

Structure Sensitivity of Methanol Electrooxidation on Transition Metals journal, October 2009

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Electrocatalytic oxidation of ethanol and ethylene glycol on cubic, octahedral and rhombic dodecahedral palladium nanocrystals journal, January 2018

On the electrocatalysis of nanostructures: Monolayers of a foreign atom (Pd) on different substrates M(111) journal, May 2010

Trends in Formic Acid Decomposition on Model Transition Metal Surfaces: A Density Functional Theory study journal, November 2014

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

Catalytic Activity of Platinum Monolayer on Iridium and Rhenium Alloy Nanoparticles for the Oxygen Reduction Reaction journal, April 2012

Palladium Monolayer and Palladium Alloy Electrocatalysts for Oxygen Reduction † journal, December 2006

Tuning the Catalytic Activity of Ru@Pt Core–Shell Nanoparticles for the Oxygen Reduction Reaction by Varying the Shell Thickness journal, January 2013

Theoretical study of the mechanism of formic acid decomposition on the PdAg(111) surface journal, May 2016

Correlations in coverage-dependent atomic adsorption energies on Pd(111) journal, May 2009

Structure Sensitivity of Formic Acid Electrooxidation on Transition Metal Surfaces: A First-Principles Study journal, January 2018

Hydrogen evolution on platinum in the presence of lead, cadmium and thallium adatoms journal, May 1979

Surface segregation energies in transition-metal alloys journal, June 1999

Pt Monolayer on Electrodeposited Pd Nanostructures: Advanced Cathode Catalysts for PEM Fuel Cells journal, January 2012

Theoretical Trends in Particle Size Effects for the Oxygen Reduction Reaction journal, October 2007

Core-Protected Platinum Monolayer Shell High-Stability Electrocatalysts for Fuel-Cell Cathodes
journal, October 2010

Application of In-situ Attenuated Total Reflection-Fourier Transform Infrared Spectroscopy for the Understanding of Complex Reaction Mechanism and Kinetics: Formic Acid Oxidation on a Pt Film Electrode at Elevated Temperatures
journal, May 2006

The Priority and Challenge of High-Power Performance of Low-Platinum Proton-Exchange Membrane Fuel Cells
journal, March 2016

Recent advances in platinum monolayer electrocatalysts for oxygen reduction reaction: Scale-up synthesis, structure and activity of Pt shells on Pd cores
journal, March 2010

Electrocatalysis of formic acid on palladium and platinum surfaces: from fundamental mechanisms to fuel cell applications
journal, January 2014

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

From HCOOH to CO at Pd Electrodes: A Surface-Enhanced Infrared Spectroscopy Study
journal, September 2011

Bifunctional anode catalysts for direct methanol fuel cells
journal, January 2012

Platinum Monolayer Electrocatalysts: Tunable Activity, Stability, and Self-Healing Properties
journal, September 2012

Near-surface alloys for hydrogen fuel cell applications
journal, January 2006

Technology development for the production of biobased products from biorefinery carbohydrates—the US Department of Energy’s “Top 10” revisited
journal, January 2010

On the Structure Sensitivity of Dimethyl Ether Electro-oxidation on Eight FCC Metals: A First-Principles Study
journal, September 2015

Importance of Acid–Base Equilibrium in Electrocatalytic Oxidation of Formic Acid on Platinum
journal, June 2013

Direct synthesis of formic acid from carbon dioxide by hydrogenation in acidic media
journal, June 2014

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

Comparative theoretical study of formic acid decomposition on PtAg(111) and Pt(111) surfaces
journal, January 2015

Reaction Mechanism of Vapor-Phase Formic Acid Decomposition over Platinum Catalysts: DFT, Reaction Kinetics Experiments, and Microkinetic Modeling
journal, March 2020

Alloy catalysts designed from first principles
journal, October 2004

Atomically thin Pt shells on Au nanoparticle cores: facile synthesis and efficient synergetic catalysis
journal, January 2016

Combining Computational Modeling with Reaction Kinetics Experiments for Elucidating the In Situ Nature of the Active Site in Catalysis
journal, September 2020

Theoretical Study of the Oxidation of Formic Acid on the PtAu(111) Surface in the Continuum Water Solution Phase
journal, November 2012

On the effect of coverage-dependent adsorbate–adsorbate interactions for CO methanation on transition metal surfaces
journal, November 2013

The effects of the specific adsorption of anion on the reactivity of the Ru(0001) surface towards CO adsorption and oxidation: in situ FTIRS studies
journal, January 2008

Monodisperse AgPd Alloy Nanoparticles and Their Superior Catalysis for the Dehydrogenation of Formic Acid
journal, February 2013

Elucidating the Stability and Reactivity of Surface Intermediates on Single-Atom Alloy Catalysts
journal, April 2018

Hydrogen-storage materials for mobile applications
journal, November 2001

Tailoring the catalytic activity of electrodes with monolayer amounts of foreign metals
journal, January 2013

Adsorption of bisulfate on the Ru(0001) single crystal electrode surface
journal, March 2001

How Noninnocent Spectator Species Improve the Oxygen Reduction Activity of Single-Atom Catalysts: Microkinetic Models from First-Principles Calculations
journal, July 2020

Towards operating direct methanol fuel cells with highly concentrated fuel
journal, June 2010

Metal monolayer deposition by replacement of metal adlayers on electrode surfaces
journal, March 2001

Formic acid decomposition on Au catalysts: DFT, microkinetic modeling, and reaction kinetics experiments
journal, February 2014

First-Principles Mechanistic Analysis of Dimethyl Ether Electro-Oxidation on Monometallic Single-Crystal Surfaces
journal, September 2014

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

Theoretical Analysis of Transition-Metal Catalysts for Formic Acid Decomposition
journal, March 2014

High-temperature passive direct methanol fuel cells operating with concentrated fuels
journal, January 2015

Dipole correction for surface supercell calculations
journal, May 1999

Reactivity descriptors for direct methanol fuel cell anode catalysts
journal, November 2008

HCOOH oxidation on thin Pd layers on Au: Self-poisoning by the subsequent reaction of the reaction product
journal, January 2013

Tuning Reaction Rates by Lateral Strain in a Palladium Monolayer
journal, March 2005

Effect of Strain on the Reactivity of Metal Surfaces
journal, September 1998

A first-principles study of surface and subsurface H on and in Ni(111): diffusional properties and coverage-dependent behavior
journal, August 2003

Pd-Modified Shape-Controlled Pt Nanoparticles Towards Formic Acid Electrooxidation
journal, March 2012

Kinetic Isolation between Turnovers on Au ₁₈ Nanoclusters: Formic Acid Decomposition One Molecule at a Time
journal, September 2019

Ligand effects in heterogeneous catalysis and electrochemistry
journal, May 2007

Platinum and Palladium Monolayer Electrocatalysts for Formic Acid Oxidation
journal, April 2020

Formic acid electrooxidation activity of Pt and Pt/Au catalysts: Effects of surface physical properties and irreversible adsorption of Bi
journal, May 2018

Formic Acid Oxidation at Ru@Pt Core-Shell Nanoparticles
journal, September 2016

Surface segregation energies in low-index open surfaces of bimetallic transition metal alloys
journal, January 2009

CRC Handbook of Chemistry and Physics
book, June 2014

Electrocatalytic Oxidation of Formaldehyde on Platinum under Galvanostatic and Potential Sweep Conditions Studied by Time-Resolved Surface-Enhanced Infrared Spectroscopy
journal, September 2007

Platinum Monolayer Electrocatalysts for Anodic Oxidation of Alcohols
journal, November 2012

Understanding Trends in Catalytic Activity: The Effect of Adsorbate–Adsorbate Interactions for CO Oxidation Over Transition Metals
journal, February 2010

Framework for Scalable Adsorbate–Adsorbate Interaction Models
journal, June 2016

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

Mechanistic Study of Electrocatalytic Oxidation of Formic Acid at Platinum in Acidic Solution by Time-Resolved Surface-Enhanced Infrared Absorption Spectroscopy
journal, August 2006

The Effect of Lattice Strain on the Catalytic Properties of Pd Nanocrystals
journal, September 2013

The Role of Citric Acid in Perfecting Platinum Monolayer on Palladium Nanoparticles during the Surface Limited Redox Replacement Reaction
journal, January 2016

Special points for Brillouin-zone integrations
journal, June 1976

Platinum Monolayer Electrocatalysts for O₂ Reduction: Pt Monolayer on Pd(111) and on Carbon-Supported Pd Nanoparticles
journal, July 2004

The oxidation of formic acid at noble metal electrodes
journal, May 1973

Structure Sensitivity of Methanol Electrooxidation on Transition Metals
journal, October 2009

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Electrocatalytic oxidation of ethanol and ethylene glycol on cubic, octahedral and rhombic dodecahedral palladium nanocrystals
journal, January 2018

On the electrocatalysis of nanostructures: Monolayers of a foreign atom (Pd) on different substrates M(111)
journal, May 2010

Trends in Formic Acid Decomposition on Model Transition Metal Surfaces: A Density Functional Theory study
journal, November 2014

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

Catalytic Activity of Platinum Monolayer on Iridium and Rhenium Alloy Nanoparticles for the Oxygen Reduction Reaction
journal, April 2012

Palladium Monolayer and Palladium Alloy Electrocatalysts for Oxygen Reduction ^†
journal, December 2006

Tuning the Catalytic Activity of Ru@Pt Core–Shell Nanoparticles for the Oxygen Reduction Reaction by Varying the Shell Thickness
journal, January 2013

Theoretical study of the mechanism of formic acid decomposition on the PdAg(111) surface
journal, May 2016

Correlations in coverage-dependent atomic adsorption energies on Pd(111)
journal, May 2009

Structure Sensitivity of Formic Acid Electrooxidation on Transition Metal Surfaces: A First-Principles Study
journal, January 2018

Hydrogen evolution on platinum in the presence of lead, cadmium and thallium adatoms
journal, May 1979

Surface segregation energies in transition-metal alloys
journal, June 1999

Pt Monolayer on Electrodeposited Pd Nanostructures: Advanced Cathode Catalysts for PEM Fuel Cells
journal, January 2012

Theoretical Trends in Particle Size Effects for the Oxygen Reduction Reaction
journal, October 2007

Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)
journal, December 1992

Communications: Exceptions to the d-band model of chemisorption on metal surfaces: The dominant role of repulsion between adsorbate states and metal d-states
journal, June 2010

Strain Effects on the Oxidation of CO and HCOOH on Au–Pd Core–Shell Nanoparticles
journal, February 2017