Optimized Pt-Based Catalysts for Oxygen Reduction Reaction in Alkaline Solution: A First Principle Study
Abstract
The combined density functional theory (DFT) and kinetic Monte Carlo (KMC) is employed to understand the capability of Pt alloys via Pt-X-Pt sandwich motif in tuning the oxygen reduction reaction activity and stability of Pt catalysts in alkaline solution. For X = Fe, Co, Ni, Cu, the structure of Pt-X-Pt alloy is likely to stay under reaction condition for lowering the surface energy. Both Co and Ni are identified as promoters, being able to facilitate the removal of hydroxyl from the surface and the ORR; while all four systems show the enhancement in the stability of surface Pt compared to pure Pt. We find that for X = Ti, Mn, Ce, the alloyed X metal is too active, which tends to anti-segregates to the Pt surface and forms oxides due to the strong X-O interaction. Wherein, the decoration of Ce oxide shows a promoting effect for the ORR on Pt, which induces strain on the neighboring Pt-Pt bonds and helps in release of hydroxyl species; yet it destabilizes the interacted Pt atom and can lead to the deactivation of the catalyst.
- Publication Date:
- Research Org.:
- Brookhaven National Laboratory (BNL), Upton, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1471752
- Alternate Identifier(s):
- OSTI ID: 1473659
- Report Number(s):
- BNL-209071-2018-JAAM
Journal ID: ISSN 0013-4651; /jes/165/15/J3090.atom
- Grant/Contract Number:
- SC0012704
- Resource Type:
- Published Article
- Journal Name:
- Journal of the Electrochemical Society
- Additional Journal Information:
- Journal Name: Journal of the Electrochemical Society Journal Volume: 165 Journal Issue: 15; Journal ID: ISSN 0013-4651
- Publisher:
- The Electrochemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; Alkaline; ORR; Pt alloy
Citation Formats
Liu, Shizhong, and Liu, Ping. Optimized Pt-Based Catalysts for Oxygen Reduction Reaction in Alkaline Solution: A First Principle Study. United States: N. p., 2018.
Web. doi:10.1149/2.0171815jes.
Liu, Shizhong, & Liu, Ping. Optimized Pt-Based Catalysts for Oxygen Reduction Reaction in Alkaline Solution: A First Principle Study. United States. https://doi.org/10.1149/2.0171815jes
Liu, Shizhong, and Liu, Ping. Thu .
"Optimized Pt-Based Catalysts for Oxygen Reduction Reaction in Alkaline Solution: A First Principle Study". United States. https://doi.org/10.1149/2.0171815jes.
@article{osti_1471752,
title = {Optimized Pt-Based Catalysts for Oxygen Reduction Reaction in Alkaline Solution: A First Principle Study},
author = {Liu, Shizhong and Liu, Ping},
abstractNote = {The combined density functional theory (DFT) and kinetic Monte Carlo (KMC) is employed to understand the capability of Pt alloys via Pt-X-Pt sandwich motif in tuning the oxygen reduction reaction activity and stability of Pt catalysts in alkaline solution. For X = Fe, Co, Ni, Cu, the structure of Pt-X-Pt alloy is likely to stay under reaction condition for lowering the surface energy. Both Co and Ni are identified as promoters, being able to facilitate the removal of hydroxyl from the surface and the ORR; while all four systems show the enhancement in the stability of surface Pt compared to pure Pt. We find that for X = Ti, Mn, Ce, the alloyed X metal is too active, which tends to anti-segregates to the Pt surface and forms oxides due to the strong X-O interaction. Wherein, the decoration of Ce oxide shows a promoting effect for the ORR on Pt, which induces strain on the neighboring Pt-Pt bonds and helps in release of hydroxyl species; yet it destabilizes the interacted Pt atom and can lead to the deactivation of the catalyst.},
doi = {10.1149/2.0171815jes},
journal = {Journal of the Electrochemical Society},
number = 15,
volume = 165,
place = {United States},
year = {Thu Sep 20 00:00:00 EDT 2018},
month = {Thu Sep 20 00:00:00 EDT 2018}
}
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Works referenced in this record:
Core-Protected Platinum Monolayer Shell High-Stability Electrocatalysts for Fuel-Cell Cathodes
journal, October 2010
- Sasaki, Kotaro; Naohara, Hideo; Cai, Yun
- Angewandte Chemie International Edition, Vol. 49, Issue 46, p. 8602-8607
Prospects for Alkaline Anion-Exchange Membranes in Low Temperature Fuel Cells
journal, October 2004
- Varcoe, J.; Slade, R.
- Fuel Cells, Vol. 5, Issue 2, p. 187-200
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Changing the Activity of Electrocatalysts for Oxygen Reduction by Tuning the Surface Electronic Structure
journal, April 2006
- Stamenkovic, Vojislav; Mun, Bongjin Simon; Mayrhofer, Karl J. J.
- Angewandte Chemie International Edition, Vol. 45, Issue 18
Climbing the Activity Volcano: Core-Shell Ru@Pt Electrocatalysts for Oxygen Reduction
journal, November 2013
- Jackson, Ariel; Viswanathan, Venkatasubramanian; Forman, Arnold J.
- ChemElectroChem, Vol. 1, Issue 1
Near-surface alloys for hydrogen fuel cell applications
journal, January 2006
- Greeley, Jeff; Mavrikakis, Manos
- Catalysis Today, Vol. 111, Issue 1-2, p. 52-58
Activity of CeOx and TiOx Nanoparticles Grown on Au(111) in the Water-Gas Shift Reaction
journal, December 2007
- Rodriguez, J. A.; Ma, S.; Liu, P.
- Science, Vol. 318, Issue 5857
Electronic Structure of Partially Reduced Rutile TiO 2 (110) Surface: Where Are the Unpaired Electrons Located?
journal, February 2011
- Chrétien, Steeve; Metiu, Horia
- The Journal of Physical Chemistry C, Vol. 115, Issue 11
Pt 3 Ti (Ti 19 @Pt 60 )-Based Cuboctahedral Core–Shell Nanocluster Favors a Direct over Indirect Oxygen Reduction Reaction
journal, September 2016
- Mahata, Arup; Bhauriyal, Preeti; Rawat, Kuber Singh
- ACS Energy Letters, Vol. 1, Issue 4
Bimetallic IrNi core platinum monolayer shell electrocatalysts for the oxygen reduction reaction
journal, January 2012
- Kuttiyiel, Kurian A.; Sasaki, Kotaro; Choi, YongMan
- Energy Environ. Sci., Vol. 5, Issue 1
Tuning Selectivity of CO 2 Hydrogenation Reactions at the Metal/Oxide Interface
journal, July 2017
- Kattel, Shyam; Liu, Ping; Chen, Jingguang G.
- Journal of the American Chemical Society, Vol. 139, Issue 29
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Design of an Active Site towards Optimal Electrocatalysis: Overlayers, Surface Alloys and Near-Surface Alloys of Cu/Pt(111)
journal, October 2012
- Bandarenka, Aliaksandr S.; Varela, Ana Sofia; Karamad, Mohammedreza
- Angewandte Chemie International Edition, Vol. 51, Issue 47
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998
- Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
- Physical Review B, Vol. 57, Issue 3, p. 1505-1509
Alloy catalysts designed from first principles
journal, October 2004
- Greeley, Jeff; Mavrikakis, Manos
- Nature Materials, Vol. 3, Issue 11
Enhancing CO 2 Electroreduction with the Metal–Oxide Interface
journal, April 2017
- Gao, Dunfeng; Zhang, Yi; Zhou, Zhiwen
- Journal of the American Chemical Society, Vol. 139, Issue 16
Active sites for CO 2 hydrogenation to methanol on Cu/ZnO catalysts
journal, March 2017
- Kattel, Shyam; Ramírez, Pedro J.; Chen, Jingguang G.
- Science, Vol. 355, Issue 6331
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Theoretical perspective of alcohol decomposition and synthesis from CO2 hydrogenation
journal, June 2013
- Liu, Ping; Yang, Yixiong; White, Michael G.
- Surface Science Reports, Vol. 68, Issue 2
The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations
journal, November 2010
- Tripković, Vladimir; Skúlason, Egill; Siahrostami, Samira
- Electrochimica Acta, Vol. 55, Issue 27
Ordered bilayer ruthenium–platinum core-shell nanoparticles as carbon monoxide-tolerant fuel cell catalysts
journal, September 2013
- Hsieh, Yu-Chi; Zhang, Yu; Su, Dong
- Nature Communications, Vol. 4, Issue 1
Surface modification of TiO2 with metal oxide nanoclusters: a route to composite photocatalytic materials
journal, January 2011
- Nolan, Michael
- Chemical Communications, Vol. 47, Issue 30
Lattice-strain control of the activity in dealloyed core–shell fuel cell catalysts
journal, April 2010
- Strasser, Peter; Koh, Shirlaine; Anniyev, Toyli
- Nature Chemistry, Vol. 2, Issue 6
Improved Oxygen Reduction Activity on Pt3Ni(111) via Increased Surface Site Availability
journal, January 2007
- Stamenkovic, V. R.; Fowler, B.; Mun, B. S.
- Science, Vol. 315, Issue 5811, p. 493-497
Enhancement of the oxygen reduction on nitride stabilized pt-M (M=Fe, Co, and Ni) core–shell nanoparticle electrocatalysts
journal, April 2015
- Kuttiyiel, Kurian A.; Choi, YongMan; Hwang, Sun-Mi
- Nano Energy, Vol. 13
A Carbon Dioxide Tolerant Aqueous-Electrolyte-Free Anion-Exchange Membrane Alkaline Fuel Cell
journal, February 2008
- Adams, Latifah A.; Poynton, Simon D.; Tamain, Christelle
- ChemSusChem, Vol. 1, Issue 1-2
Tuning the Activity of Pt(111) for Oxygen Electroreduction by Subsurface Alloying
journal, April 2011
- Stephens, Ifan E. L.; Bondarenko, Alexander S.; Perez-Alonso, Francisco J.
- Journal of the American Chemical Society, Vol. 133, Issue 14
Electrochemical dissolution of surface alloys in acids: Thermodynamic trends from first-principles calculations
journal, May 2007
- Greeley, J.; Nørskov, J. K.
- Electrochimica Acta, Vol. 52, Issue 19
High-performance Ag–Co alloy catalysts for electrochemical oxygen reduction
journal, August 2014
- Holewinski, Adam; Idrobo, Juan-Carlos; Linic, Suljo
- Nature Chemistry, Vol. 6, Issue 9
Size and Shape Effects of Pd@Pt Core–Shell Nanoparticles: Unique Role of Surface Contraction and Local Structural Flexibility
journal, July 2013
- An, Wei; Liu, Ping
- The Journal of Physical Chemistry C, Vol. 117, Issue 31
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Highly active copper-ceria and copper-ceria-titania catalysts for methanol synthesis from CO2
journal, July 2014
- Graciani, J.; Mudiyanselage, K.; Xu, F.
- Science, Vol. 345, Issue 6196
Catalytic Activity−d-Band Center Correlation for the O 2 Reduction Reaction on Platinum in Alkaline Solutions
journal, January 2007
- Lima, F. H. B.; Zhang, J.; Shao, M. H.
- The Journal of Physical Chemistry C, Vol. 111, Issue 1
Taming multiple valency with density functionals: A case study of defective ceria
journal, January 2005
- Fabris, Stefano; de Gironcoli, Stefano; Baroni, Stefano
- Physical Review B, Vol. 71, Issue 4
Special points for Brillouin-zone integrations
journal, June 1976
- Monkhorst, Hendrik J.; Pack, James D.
- Physical Review B, Vol. 13, Issue 12, p. 5188-5192
Overview of recent developments in oxygen reduction electrocatalysis
journal, December 2012
- Watanabe, Masahiro; Tryk, Donald A.; Wakisaka, Mitsuru
- Electrochimica Acta, Vol. 84
Kirkendall Effect and Lattice Contraction in Nanocatalysts: A New Strategy to Enhance Sustainable Activity
journal, August 2011
- Wang, Jia X.; Ma, Chao; Choi, YongMan
- Journal of the American Chemical Society, Vol. 133, Issue 34
Ab initio molecular dynamics for open-shell transition metals
journal, November 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 48, Issue 17
Predictive Structure–Reactivity Models for Rapid Screening of Pt-Based Multimetallic Electrocatalysts for the Oxygen Reduction Reaction
journal, November 2011
- Xin, Hongliang; Holewinski, Adam; Linic, Suljo
- ACS Catalysis, Vol. 2, Issue 1
High-performance transition metal-doped Pt3Ni octahedra for oxygen reduction reaction
journal, June 2015
- Huang, X.; Zhao, Z.; Cao, L.
- Science, Vol. 348, Issue 6240
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Nitride Stabilized PtNi Core–Shell Nanocatalyst for high Oxygen Reduction Activity
journal, February 2012
- Kuttiyiel, Kurian A.; Sasaki, Kotaro; Choi, YongMan
- Nano Letters, Vol. 12, Issue 12
Role of oxygen-containing species at Pt(111) on the oxygen reduction reaction in acid media
journal, May 2015
- Gómez–Marín, Ana M.; Feliu, Juan M.
- Journal of Solid State Electrochemistry, Vol. 19, Issue 9
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 49, Issue 20, p. 14251-14269
Oxygen Reduction on Well-Defined Core−Shell Nanocatalysts: Particle Size, Facet, and Pt Shell Thickness Effects
journal, December 2009
- Wang, Jia X.; Inada, Hiromi; Wu, Lijun
- Journal of the American Chemical Society, Vol. 131, Issue 47
Hydrogen: An Overview
journal, October 2007
- Lubitz, Wolfgang; Tumas, William
- Chemical Reviews, Vol. 107, Issue 10
Determination of the kinetic parameters of the oxygen reduction reaction using the rotating ring-disk electrode
journal, August 1987
- Anastasijević, N. A.; Vesović, V.; Adžić, R. R.
- Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, Vol. 229, Issue 1-2
A Cu/Pt Near-Surface Alloy for Water−Gas Shift Catalysis
journal, May 2007
- Knudsen, Jan; Nilekar, Anand U.; Vang, Ronnie T.
- Journal of the American Chemical Society, Vol. 129, Issue 20
Steady-State dc and Impedance Investigations of H 2 /O 2 Alkaline Membrane Fuel Cells with Commercial Pt/C, Ag/C, and Au/C Cathodes
journal, October 2006
- Varcoe, John R.; Slade, Robert C. T.; Wright, Graham L.
- The Journal of Physical Chemistry B, Vol. 110, Issue 42
Rationalization of Au Concentration and Distribution in AuNi@Pt Core–Shell Nanoparticles for Oxygen Reduction Reaction
journal, September 2015
- An, Wei; Liu, Ping
- ACS Catalysis, Vol. 5, Issue 11
Alkaline direct alcohol fuel cells using an anion exchange membrane
journal, October 2005
- Matsuoka, Koji; Iriyama, Yasutoshi; Abe, Takeshi
- Journal of Power Sources, Vol. 150
Mechanism of Oxygen Reduction Reaction on Pt(111) in Alkaline Solution: Importance of Chemisorbed Water on Surface
journal, July 2016
- Liu, Shizhong; White, Michael G.; Liu, Ping
- The Journal of Physical Chemistry C, Vol. 120, Issue 28
Enhancement in Ethanol Electrooxidation by SnO x Nanoislands Grown on Pt(111): Effect of Metal Oxide–Metal Interface Sites
journal, August 2011
- Zhou, Wei-Ping; Axnanda, Stephanus; White, Michael G.
- The Journal of Physical Chemistry C, Vol. 115, Issue 33
Structure of gold atoms on stoichiometric and defective ceria surfaces
journal, November 2008
- Zhang, Changjun; Michaelides, Angelos; King, David A.
- The Journal of Chemical Physics, Vol. 129, Issue 19
Unifying the 2e – and 4e – Reduction of Oxygen on Metal Surfaces
journal, September 2012
- Viswanathan, Venkatasubramanian; Hansen, Heine Anton; Rossmeisl, Jan
- The Journal of Physical Chemistry Letters, Vol. 3, Issue 20
Stability of Pt near surface alloys under electrochemical conditions: a model study
journal, January 2014
- Zhang, Xiaoming; Yu, Shansheng; Zheng, Weitao
- Phys. Chem. Chem. Phys., Vol. 16, Issue 31
Oxidation energies of transition metal oxides within the framework
journal, May 2006
- Wang, Lei; Maxisch, Thomas; Ceder, Gerbrand
- Physical Review B, Vol. 73, Issue 19
Challenges and opportunities in correlating bimetallic model surfaces and supported catalysts
journal, December 2013
- Porosoff, Marc D.; Yu, Weiting; Chen, Jingguang G.
- Journal of Catalysis, Vol. 308
Pd-Pt Bimetallic Nanodendrites with High Activity for Oxygen Reduction
journal, May 2009
- Lim, B.; Jiang, M.; Camargo, P. H. C.
- Science, Vol. 324, Issue 5932, p. 1302-1305
Elucidation of the active surface and origin of the weak metal–hydrogen bond on Ni/Pt(111) bimetallic surfaces: a surface science and density functional theory study
journal, October 2003
- Kitchin, John R.; Khan, Neetha A.; Barteau, Mark A.
- Surface Science, Vol. 544, Issue 2-3
Oxygen Reduction Reaction on Ag(111) in Alkaline Solution: A Combined Density Functional Theory and Kinetic Monte Carlo Study
journal, January 2018
- Liu, Shizhong; White, Michael G.; Liu, Ping
- ChemCatChem, Vol. 10, Issue 3
Theoretical surface science and catalysis—calculations and concepts
book, January 2000
- Hammer, B.; Nørskov, J. K.
- Impact of Surface Science on Catalysis, p. 71-129
Alloys of platinum and early transition metals as oxygen reduction electrocatalysts
journal, September 2009
- Greeley, J.; Stephens, I. E. L.; Bondarenko, A. S.
- Nature Chemistry, Vol. 1, Issue 7, p. 552-556
Alkaline polymer electrolyte fuel cells completely free from noble metal catalysts
journal, December 2008
- Lu, S.; Pan, J.; Huang, A.
- Proceedings of the National Academy of Sciences, Vol. 105, Issue 52, p. 20611-20614