Oxygen Reduction Reaction on Platinum-Terminated “Onion-structured” Alloy Catalysts

Herron, Jeffrey A; Jiao, Jiao; Hahn, Konstanze; Peng, Guowen; Adzic, Radoslav R; Mavrikakis, Manos

doi:10.1007/s12678-012-0087-0

Title: Oxygen Reduction Reaction on Platinum-Terminated “Onion-structured” Alloy Catalysts

Journal Article · Mon Dec 17 00:00:00 EST 2012 · Electrocatalysis, 3(3-4):192-202

DOI:https://doi.org/10.1007/s12678-012-0087-0· OSTI ID:1059613

Herron, Jeffrey A; Jiao, Jiao; Hahn, Konstanze; Peng, Guowen; Adzic, Radoslav R; Mavrikakis, Manos

Using periodic, self-consistent density functional theory (GGA-PW91) calculations, a series of onion-structured metal alloys have been investigated for their catalytic performance towards the oxygen reduction reaction (ORR). The onion-structures consist of a varying number of atomic layers of one or two metals each, pseudomorphically deposited on top of one another to form the overall structure. All catalysts studied feature a Pt overlayer, and often consist of at least one Pd layer below the surface. Three distinct ORR mechanisms were analyzed on the close-packed facets of all the structures considered. These mechanisms include a direct route of O2 dissociation and two hydrogen-assisted routes of O–O bond-breaking in peroxyl (OOH) and in hydrogen peroxide (HOOH) intermediates. A thermochemical analysis of the elementary steps provides information on the operating potential, and thereby energy efficiency of each electrocatalyst. A Sabatier analysis of catalytic activity based on thermochemistry of proton/electron transfer steps and activation energy barrier for O–O bond-breaking steps leads to a “volcano” relation between the surfaces’ activity and the binding energy of O. Several of the onion-structured alloys studied here show promise for achieving energy efficiency higher than that of Pt, by being active at potentials higher than the operating potential of Pt. Furthermore, some have at least as good activity as pure Pt at that operating potential. Thus, a number of the onion-structured alloys studied here are promising as cathode electrocatalysts in proton exchange membrane fuel cells.

Cite

Export

Save

Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1059613

Journal Information:: Electrocatalysis, 3(3-4):192-202, Journal Name: Electrocatalysis, 3(3-4):192-202

Country of Publication:: United States

Language:: English

References (40)

Controlling the Catalytic Activity of Platinum-Monolayer Electrocatalysts for Oxygen Reduction with Different Substrates Zhang, Junliang; Vukmirovic, Miomir B.; Xu, Ye Angewandte Chemie International Edition, Vol. 44, Issue 14, p. 2132-2135 https://doi.org/10.1002/anie.200462335	journal	March 2005
Platinum monolayer electrocatalysts for oxygen reduction Vukmirovic, M. B.; Zhang, J.; Sasaki, K. Electrochimica Acta, Vol. 52, Issue 6 https://doi.org/10.1016/j.electacta.2006.05.062	journal	January 2007
Configuration and Site of O ₂ Adsorption on the Pt(111) Electrode Surface Adžić, R. R.; Wang, J. X. The Journal of Physical Chemistry B, Vol. 102, Issue 45 https://doi.org/10.1021/jp981057z	journal	November 1998
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode Nørskov, J. K.; Rossmeisl, J.; Logadottir, A. The Journal of Physical Chemistry B, Vol. 108, Issue 46 https://doi.org/10.1021/jp047349j	journal	November 2004
Kinetic Analysis of Oxygen Reduction on Pt(111) in Acid Solutions: Intrinsic Kinetic Parameters and Anion Adsorption Effects Wang, J. X.; Markovic, N. M.; Adzic, R. R. The Journal of Physical Chemistry B, Vol. 108, Issue 13, p. 4127-4133 https://doi.org/10.1021/jp037593v	journal	April 2004
Platinum Monolayer Electrocatalysts for O₂ Reduction: Pt Monolayer on Pd(111) and on Carbon-Supported Pd Nanoparticles Zhang, J.; Mo, Y.; Vukmirovic, M. B. The Journal of Physical Chemistry B, Vol. 108, Issue 30, p. 10955-10964 https://doi.org/10.1021/jp0379953	journal	July 2004
A class of non-precious metal composite catalysts for fuel cells Bashyam, Rajesh; Zelenay, Piotr Nature, Vol. 443, Issue 7107 https://doi.org/10.1038/nature05118	journal	September 2006
Improved Oxygen Reduction Activity on Pt₃Ni(111) via Increased Surface Site Availability Stamenkovic, V. R.; Fowler, B.; Mun, B. S. Science, Vol. 315, Issue 5811, p. 493-497 https://doi.org/10.1126/science.1135941	journal	January 2007
Stabilization of Platinum Oxygen-Reduction Electrocatalysts Using Gold Clusters Zhang, J.; Sasaki, K.; Sutter, E. Science, Vol. 315, Issue 5809, p. 220-222 https://doi.org/10.1126/science.1134569	journal	January 2007
Bimetallic and Ternary Alloys for Improved Oxygen Reduction Catalysis Nilekar, Anand Udaykumar; Xu, Ye; Zhang, Junliang Topics in Catalysis, Vol. 46, Issue 3-4 https://doi.org/10.1007/s11244-007-9001-z	journal	November 2007
Bimetallic Surface Chemistry Campbell, C. T. Annual Review of Physical Chemistry, Vol. 41, Issue 1 https://doi.org/10.1146/annurev.pc.41.100190.004015	journal	October 1990
Alloy catalysts designed from first principles Greeley, Jeff; Mavrikakis, Manos Nature Materials, Vol. 3, Issue 11 https://doi.org/10.1038/nmat1223	journal	October 2004
The Brønsted–Evans–Polanyi relation and the volcano curve in heterogeneous catalysis Bligaard, T.; Nørskov, J. K.; Dahl, S. Journal of Catalysis, Vol. 224, Issue 1 https://doi.org/10.1016/j.jcat.2004.02.034	journal	May 2004
Improved oxygen reduction reactivity of platinum monolayers on transition metal surfaces Nilekar, Anand Udaykumar; Mavrikakis, Manos Surface Science, Vol. 602, Issue 14 https://doi.org/10.1016/j.susc.2008.05.036	journal	July 2008
Improving Electrocatalysts for O ₂ Reduction by Fine-Tuning the Pt−Support Interaction: Pt Monolayer on the Surfaces of a Pd ₃ Fe(111) Single-Crystal Alloy Zhou, Wei-Ping; Yang, Xiaofang; Vukmirovic, Miomir B. Journal of the American Chemical Society, Vol. 131, Issue 35 https://doi.org/10.1021/ja9039746	journal	September 2009
Effect of Surface Composition on Electronic Structure, Stability, and Electrocatalytic Properties of Pt-Transition Metal Alloys: Pt-Skin versus Pt-Skeleton Surfaces Stamenkovic, Vojislav R.; Mun, Bongjin Simon; Mayrhofer, Karl J. J. Journal of the American Chemical Society, Vol. 128, Issue 27 https://doi.org/10.1021/ja0600476	journal	July 2006
Stability of Pt Monolayers on Ir−Co Cores with and without a Pd Interlayer Hirunsit, Pussana; Balbuena, Perla B. The Journal of Physical Chemistry C, Vol. 114, Issue 30 https://doi.org/10.1021/jp1033728	journal	July 2010
Electrochemical dissolution of surface alloys in acids: Thermodynamic trends from first-principles calculations Greeley, J.; Nørskov, J. K. Electrochimica Acta, Vol. 52, Issue 19 https://doi.org/10.1016/j.electacta.2007.02.082	journal	May 2007
Dealloyed Pt−Cu Core−Shell Nanoparticle Electrocatalysts for Use in PEM Fuel Cell Cathodes Mani, Prasanna; Srivastava, Ratndeep; Strasser, Peter The Journal of Physical Chemistry C, Vol. 112, Issue 7, p. 2770-2778 https://doi.org/10.1021/jp0776412	journal	February 2008
Surface segregation and stability of core–shell alloy catalysts for oxygen reduction in acid medium Ramírez-Caballero, Gustavo E.; Ma, Yuguang; Callejas-Tovar, Rafael Physical Chemistry Chemical Physics, Vol. 12, Issue 9 https://doi.org/10.1039/b917899f	journal	January 2010
Ru–Pt core–shell nanoparticles for preferential oxidation of carbon monoxide in hydrogen Alayoglu, Selim; Nilekar, Anand U.; Mavrikakis, Manos Nature Materials, Vol. 7, Issue 4, p. 333-338 https://doi.org/10.1038/nmat2156	journal	March 2008
Lattice strain effects on CO oxidation on Pt(111) Grabow, Lars; Xu, Ye; Mavrikakis, Manos Physical Chemistry Chemical Physics, Vol. 8, Issue 29 https://doi.org/10.1039/b606131a	journal	January 2006
Effect of Strain on the Reactivity of Metal Surfaces Mavrikakis, M.; Hammer, B.; Nørskov, J. K. Physical Review Letters, Vol. 81, Issue 13 https://doi.org/10.1103/PhysRevLett.81.2819	journal	September 1998
Ligand effects in heterogeneous catalysis and electrochemistry Bligaard, T.; Nørskov, J. K. Electrochimica Acta, Vol. 52, Issue 18 https://doi.org/10.1016/j.electacta.2007.02.041	journal	May 2007
Ligand and ensemble effects in adsorption on alloy surfaces Liu, P.; Nørskov, J. K. Physical Chemistry Chemical Physics, Vol. 3, Issue 17 https://doi.org/10.1039/b103525h	journal	January 2001
Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces Abild-Pedersen, F.; Greeley, J.; Studt, F. Physical Review Letters, Vol. 99, Issue 1 https://doi.org/10.1103/PhysRevLett.99.016105	journal	July 2007
Brønsted−Evans−Polanyi Relation of Multistep Reactions and Volcano Curve in Heterogeneous Catalysis Cheng, Jun; Hu, P.; Ellis, Peter The Journal of Physical Chemistry C, Vol. 112, Issue 5 https://doi.org/10.1021/jp711191j	journal	February 2008
Universality in Heterogeneous Catalysis Nørskov, J. K.; Bligaard, T.; Logadottir, A. Journal of Catalysis, Vol. 209, Issue 2 https://doi.org/10.1006/jcat.2002.3615	journal	July 2002
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Vanderbilt, David Physical Review B, Vol. 41, Issue 11, p. 7892-7895 https://doi.org/10.1103/PhysRevB.41.7892	journal	April 1990
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals Hammer, B.; Hansen, L. B.; Nørskov, J. K. Physical Review B, Vol. 59, Issue 11 https://doi.org/10.1103/PhysRevB.59.7413	journal	March 1999
E LECTRONIC S TRUCTURE AND C ATALYSIS ON M ETAL S URFACES Greeley, Jeff; Nørskov, Jens K.; Mavrikakis, Manos Annual Review of Physical Chemistry, Vol. 53, Issue 1 https://doi.org/10.1146/annurev.physchem.53.100301.131630	journal	October 2002
Special Points in the Brillouin Zone Chadi, D. J.; Cohen, Marvin L. Physical Review B, Vol. 8, Issue 12 https://doi.org/10.1103/PhysRevB.8.5747	journal	December 1973
Reactivity descriptors for direct methanol fuel cell anode catalysts Ferrin, Peter; Nilekar, Anand Udaykumar; Greeley, Jeff Surface Science, Vol. 602, Issue 21 https://doi.org/10.1016/j.susc.2008.08.011	journal	November 2008
A first-principles study of surface and subsurface H on and in Ni(111): diffusional properties and coverage-dependent behavior Greeley, Jeff; Mavrikakis, Manos Surface Science, Vol. 540, Issue 2-3 https://doi.org/10.1016/S0039-6028(03)00790-8	journal	August 2003
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Thermodynamic theory of multi-electron transfer reactions: Implications for electrocatalysis Koper, Marc T. M. Journal of Electroanalytical Chemistry, Vol. 660, Issue 2 https://doi.org/10.1016/j.jelechem.2010.10.004	journal	September 2011
Mixed-Metal Pt Monolayer Electrocatalysts for Enhanced Oxygen Reduction Kinetics Zhang, Junliang; Vukmirovic, Miomir B.; Sasaki, Kotaro Journal of the American Chemical Society, Vol. 127, Issue 36 https://doi.org/10.1021/ja053695i	journal	September 2005
Combinatorial Density Functional Theory-Based Screening of Surface Alloys for the Oxygen Reduction Reaction Greeley, Jeff; Nørskov, Jens K. The Journal of Physical Chemistry C, Vol. 113, Issue 12 https://doi.org/10.1021/jp808945y	journal	March 2009
Alloys of platinum and early transition metals as oxygen reduction electrocatalysts Greeley, J.; Stephens, I. E. L.; Bondarenko, A. S. Nature Chemistry, Vol. 1, Issue 7, p. 552-556 https://doi.org/10.1038/nchem.367	journal	September 2009
Platinum Monolayer Electrocatalysts for O2 Reduction: Pt Monolayer on Carbon-Supported PdIr Nanoparticles Knupp, Seth L.; Vukmirovic, Miomir B.; Haldar, Pradeep Electrocatalysis, Vol. 1, Issue 4 https://doi.org/10.1007/s12678-010-0028-8	journal	November 2010

Similar Records

Beneficial compressive strain for oxygen reduction reaction on Pt (111) surface

Journal Article · Sun Sep 28 00:00:00 EDT 2014 · Journal of Chemical Physics · OSTI ID:1059613

Kattel, Shyam; Wang, Guofeng

Theoretical Investigation of the Oxygen Reduction Reaction over Platinum Catalysts Supported by Multi-Edged Vertically Aligned Carbon Nanofiber for Electrocatalyst Preparation

Journal Article · Mon Sep 26 00:00:00 EDT 2022 · ChemElectroChem · OSTI ID:1059613

Xu, Jiayi; Elangovan, Ayyappan; Liu, Cong; +2 more

Improved oxygen reduction reactivity of platinum monolayers on transition metal surfaces

Journal Article · Tue Jul 15 00:00:00 EDT 2008 · Surface Science, 602(14):L89-94 · OSTI ID:1059613

Nilekar, Anand U; Mavrikakis, Manos

Related Subjects

Environmental Molecular Sciences Laboratory

Title: Oxygen Reduction Reaction on Platinum-Terminated “Onion-structured” Alloy Catalysts

Citation Formats

References (40)

Similar Records

Related Subjects