Unusual Strain Effect of Pt-Based L10 Face-Centered Tetragonal Core in Core/Shell Nanoparticles for Oxygen Reduction Reaction

Liu, Mingjie; Xin, Huolin; Wu, Qin

doi:10.1039/C8CP06756B

Title: Unusual Strain Effect of Pt-Based L10 Face-Centered Tetragonal Core in Core/Shell Nanoparticles for Oxygen Reduction Reaction

Journal Article · Fri Feb 15 00:00:00 EST 2019 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/C8CP06756B· OSTI ID:1497382

Liu, Mingjie ^[1]; Xin, Huolin ^[1];

^[1]

Brookhaven National Lab. (BNL), Upton, NY (United States)

Here, nanoparticles with low-Pt content core and a few-layer Pt skin are attractive catalysts toward the oxygen reduction reaction (ORR) not only for its low cost, but also because its activity can be enhanced by judiciously choosing the core alloy. Achieving optimal ORR performance would require fine tuning of the core composition and structure. Previous work studying the enhancement effects has primarily focused on core alloys with a cubic structure, (i.e. disordered alloy or L12 ordered structure) which limits the tuning to composition alone. In this work, using ab initio calculations, we have systemically investigated a new class of Pt0.5M0.5 (M=V, Cr, Fe, Co, Ni and Cu) core alloy that has a face-centered tetragonal L10 intermetallic structure. We have calculated the adsorption energies of O, OH, and OOH on various Pt skins and the underlying tetragonal structured alloys, which allows us to not only predict the optimal number of pure Pt skin layers but also tune the activity of the catalysts toward the peak of the ORR volcano plot. More importantly, using adsorption energies on intermediate structures, we are able to decompose the enhancement factor into ligand, normal and shear strain effects, and reveal the significant contribution of the shear strain that is only possible with a tetragonal core but not a cubic one. Our results point to a new direction in designing tetragonal structured intermetallic core-shell nanoparticles for ORR applications.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

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

Grant/Contract Number:: SC0012704

OSTI ID:: 1497382

Alternate ID(s):: OSTI ID: 1498185

Report Number(s):: BNL-211308-2019-JAAM

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 21, Issue 12; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 21 works

Citation information provided by
Web of Science

References (72)

Structurally ordered intermetallic platinum–cobalt core–shell nanoparticles with enhanced activity and stability as oxygen reduction electrocatalysts Wang, Deli; Xin, Huolin L.; Hovden, Robert Nature Materials, Vol. 12, Issue 1, p. 81-87 https://doi.org/10.1038/nmat3458	journal	October 2012
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Electrocatalysis on Bimetallic Surfaces: Modifying Catalytic Reactivity for Oxygen Reduction by Voltammetric Surface Dealloying Koh, Shirlaine; Strasser, Peter Journal of the American Chemical Society, Vol. 129, Issue 42 https://doi.org/10.1021/ja0742784	journal	October 2007
Tuning Nanoparticle Structure and Surface Strain for Catalysis Optimization Zhang, Sen; Zhang, Xu; Jiang, Guangming Journal of the American Chemical Society, Vol. 136, Issue 21 https://doi.org/10.1021/ja5030172	journal	May 2014
New Approach to Fully Ordered fct-FePt Nanoparticles for Much Enhanced Electrocatalysis in Acid Li, Qing; Wu, Liheng; Wu, Gang Nano Letters, Vol. 15, Issue 4 https://doi.org/10.1021/acs.nanolett.5b00320	journal	March 2015
A density functional theory study of hydroxyl and the intermediate in the water formation reaction on Pt Michaelides, A.; Hu, P. The Journal of Chemical Physics, Vol. 114, Issue 1 https://doi.org/10.1063/1.1328746	journal	January 2001
Oxygen Reduction Reaction Activity for Strain-Controlled Pt-Based Model Alloy Catalysts: Surface Strains and Direct Electronic Effects Induced by Alloying Elements Asano, Masato; Kawamura, Ryutaro; Sasakawa, Ren ACS Catalysis, Vol. 6, Issue 8 https://doi.org/10.1021/acscatal.6b01466	journal	July 2016
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Structure and Bonding of Water on Pt(111) Ogasawara, H.; Brena, B.; Nordlund, D. Physical Review Letters, Vol. 89, Issue 27 https://doi.org/10.1103/PhysRevLett.89.276102	journal	December 2002
Strain-controlled electrocatalysis on multimetallic nanomaterials Luo, Mingchuan; Guo, Shaojun Nature Reviews Materials, Vol. 2, Issue 11 https://doi.org/10.1038/natrevmats.2017.59	journal	September 2017
Theoretical Investigations of the Oxygen Reduction Reaction on Pt(111) Keith, John A.; Jerkiewicz, Gregory; Jacob, Timo ChemPhysChem, Vol. 11, Issue 13 https://doi.org/10.1002/cphc.201000286	journal	August 2010
Highly Durable and Active PtFe Nanocatalyst for Electrochemical Oxygen Reduction Reaction Chung, Dong Young; Jun, Samuel Woojoo; Yoon, Gabin Journal of the American Chemical Society, Vol. 137, Issue 49 https://doi.org/10.1021/jacs.5b09653	journal	December 2015
Fe Stabilization by Intermetallic L1 ₀ -FePt and Pt Catalysis Enhancement in L1 ₀ -FePt/Pt Nanoparticles for Efficient Oxygen Reduction Reaction in Fuel Cells Li, Junrui; Xi, Zheng; Pan, Yung-Tin Journal of the American Chemical Society, Vol. 140, Issue 8 https://doi.org/10.1021/jacs.7b12829	journal	February 2018
Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction Li, Mufan; Zhao, Zipeng; Cheng, Tao Science, Vol. 354, Issue 6318 https://doi.org/10.1126/science.aaf9050	journal	November 2016
Magnetic live surface layers in Fe/Cu(100) Thomassen, J.; May, F.; Feldmann, B. Physical Review Letters, Vol. 69, Issue 26 https://doi.org/10.1103/PhysRevLett.69.3831	journal	December 1992
Elucidating the activity of stepped Pt single crystals for oxygen reduction Bandarenka, Aliaksandr S.; Hansen, Heine A.; Rossmeisl, Jan Physical Chemistry Chemical Physics, Vol. 16, Issue 27 https://doi.org/10.1039/c4cp00260a	journal	January 2014
Electrolysis of water on (oxidized) metal surfaces Rossmeisl, J.; Logadottir, A.; Nørskov, J. K. Chemical Physics, Vol. 319, Issue 1-3, p. 178-184 https://doi.org/10.1016/j.chemphys.2005.05.038	journal	December 2005
Adsorption and Dissociation of O₂ on Pt−Co and Pt−Fe Alloys Xu, Ye; Ruban, Andrei V.; Mavrikakis, Manos Journal of the American Chemical Society, Vol. 126, Issue 14 https://doi.org/10.1021/ja031701+	journal	March 2004
How covalence breaks adsorption-energy scaling relations and solvation restores them Calle-Vallejo, Federico; Krabbe, Alexander; García-Lastra, Juan M. Chemical Science, Vol. 8, Issue 1 https://doi.org/10.1039/C6SC02123A	journal	January 2017
Lattice-strain control of the activity in dealloyed core–shell fuel cell catalysts Strasser, Peter; Koh, Shirlaine; Anniyev, Toyli Nature Chemistry, Vol. 2, Issue 6 https://doi.org/10.1038/nchem.623	journal	April 2010
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
Crystallographic aspects of L10 magnetic materials Laughlin, David E.; Srinivasan, Kumar; Tanase, Mihaela Scripta Materialia, Vol. 53, Issue 4 https://doi.org/10.1016/j.scriptamat.2005.04.039	journal	August 2005
Structure and Bonding of the Water−Hydroxyl Mixed Phase on Pt(111) Schiros, T.; Näslund, L. -Å.; Andersson, K. The Journal of Physical Chemistry C, Vol. 111, Issue 41 https://doi.org/10.1021/jp073405f	journal	September 2007
First-Principles Considerations in the Design of Pd-Alloy Catalysts for Oxygen Reduction Suo, Yange; Zhuang, Lin; Lu, Juntao Angewandte Chemie International Edition, Vol. 46, Issue 16 https://doi.org/10.1002/anie.200604332	journal	April 2007
Quantifying Uncertainty in Activity Volcano Relationships for Oxygen Reduction Reaction Deshpande, Siddharth; Kitchin, John R.; Viswanathan, Venkatasubramanian ACS Catalysis, Vol. 6, Issue 8 https://doi.org/10.1021/acscatal.6b00509	journal	July 2016
Interactions Between Cr and Pt Films: New Cr-Pt Phases Baglin, J. Journal of The Electrochemical Society, Vol. 125, Issue 11 https://doi.org/10.1149/1.2131310	journal	January 1978
Tuning the Activity of Pt(111) for Oxygen Electroreduction by Subsurface Alloying Stephens, Ifan E. L.; Bondarenko, Alexander S.; Perez-Alonso, Francisco J. Journal of the American Chemical Society, Vol. 133, Issue 14 https://doi.org/10.1021/ja111690g	journal	April 2011
Structurally Ordered FePt Nanoparticles and Their Enhanced Catalysis for Oxygen Reduction Reaction Kim, Jaemin; Lee, Youngmin; Sun, Shouheng Journal of the American Chemical Society, Vol. 132, Issue 14 https://doi.org/10.1021/ja1009629	journal	April 2010
Electrolysis of water on oxide surfaces Rossmeisl, J.; Qu, Z. -W.; Zhu, H. Journal of Electroanalytical Chemistry, Vol. 607, Issue 1-2 https://doi.org/10.1016/j.jelechem.2006.11.008	journal	September 2007
Estimations of electric field effects on the oxygen reduction reaction based on the density functional theory Karlberg, G. S.; Rossmeisl, J.; Nørskov, J. K. Physical Chemistry Chemical Physics, Vol. 9, Issue 37 https://doi.org/10.1039/b705938h	journal	January 2007
Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction Kulkarni, Ambarish; Siahrostami, Samira; Patel, Anjli Chemical Reviews, Vol. 118, Issue 5 https://doi.org/10.1021/acs.chemrev.7b00488	journal	December 2017
Importance of Solvation for the Accurate Prediction of Oxygen Reduction Activities of Pt-Based Electrocatalysts He, Zheng-Da; Hanselman, Selwyn; Chen, Yan-Xia The Journal of Physical Chemistry Letters, Vol. 8, Issue 10 https://doi.org/10.1021/acs.jpclett.7b01018	journal	May 2017
Thermodynamic assessment of the oxygen reduction activity in aqueous solutions Tripkovic, Vladimir Physical Chemistry Chemical Physics, Vol. 19, Issue 43 https://doi.org/10.1039/C7CP05448C	journal	January 2017
Nanoscale Engineering of Efficient Oxygen Reduction Electrocatalysts by Tailoring the Local Chemical Environment of Pt Surface Sites Cleve, Tim Van; Moniri, Saman; Belok, Gabrielle ACS Catalysis, Vol. 7, Issue 1 https://doi.org/10.1021/acscatal.6b01565	journal	November 2016
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
Surface Strain versus Substrate Interaction in Heteroepitaxial Metal Layers: Pt on Ru(0001) Schlapka, A.; Lischka, M.; Groß, A. Physical Review Letters, Vol. 91, Issue 1 https://doi.org/10.1103/PhysRevLett.91.016101	journal	June 2003
Synthesis of Face-Centered Tetragonal FePt Nanoparticles and Granular Films from Pt@Fe ₂ O ₃ Core−Shell Nanoparticles Teng, Xiaowei; Yang, Hong Journal of the American Chemical Society, Vol. 125, Issue 47 https://doi.org/10.1021/ja0376700	journal	November 2003
Predictive Structure–Reactivity Models for Rapid Screening of Pt-Based Multimetallic Electrocatalysts for the Oxygen Reduction Reaction Xin, Hongliang; Holewinski, Adam; Linic, Suljo ACS Catalysis, Vol. 2, Issue 1 https://doi.org/10.1021/cs200462f	journal	November 2011
Computational Design of Strain in Core–Shell Nanoparticles for Optimizing Catalytic Activity Moseley, Philip; Curtin, W. A. Nano Letters, Vol. 15, Issue 6 https://doi.org/10.1021/acs.nanolett.5b01154	journal	May 2015
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Theoretical Study of Solvent Effects on the Platinum-Catalyzed Oxygen Reduction Reaction Sha, Yao; Yu, Ted H.; Liu, Yi The Journal of Physical Chemistry Letters, Vol. 1, Issue 5 https://doi.org/10.1021/jz9003153	journal	February 2010
Beneficial compressive strain for oxygen reduction reaction on Pt (111) surface Kattel, Shyam; Wang, Guofeng The Journal of Chemical Physics, Vol. 141, Issue 12 https://doi.org/10.1063/1.4896604	journal	September 2014
Thermodynamic assessment of the Cu−Pt system Abe, Taichi; Sundman, Bo; Onodera, Hidehiro Journal of Phase Equilibria and Diffusion, Vol. 27, Issue 1 https://doi.org/10.1361/105497196X92736	journal	February 2006
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
The Promotional Effect of Gold in Catalysis by Palladium-Gold Chen, M. Science, Vol. 310, Issue 5746 https://doi.org/10.1126/science.1115800	journal	October 2005
New Method to Synthesize Highly Active and Durable Chemically Ordered fct-PtCo Cathode Catalyst for PEMFCs Jung, Won Suk; Popov, Branko N. ACS Applied Materials & Interfaces, Vol. 9, Issue 28 https://doi.org/10.1021/acsami.7b04750	journal	July 2017
Understanding the electrocatalysis of oxygen reduction on platinum and its alloys Stephens, Ifan E. L.; Bondarenko, Alexander S.; Grønbjerg, Ulrik Energy & Environmental Science, Vol. 5, Issue 5 https://doi.org/10.1039/c2ee03590a	journal	January 2012
Changing the Activity of Electrocatalysts for Oxygen Reduction by Tuning the Surface Electronic Structure Stamenkovic, Vojislav; Mun, Bongjin Simon; Mayrhofer, Karl J. J. Angewandte Chemie, Vol. 118, Issue 18 https://doi.org/10.1002/ange.200504386	journal	April 2006
Copper-Induced Formation of Structurally Ordered Pt–Fe–Cu Ternary Intermetallic Electrocatalysts with Tunable Phase Structure and Improved Stability Zhu, Jing; Yang, Yao; Chen, Lingxuan Chemistry of Materials, Vol. 30, Issue 17 https://doi.org/10.1021/acs.chemmater.8b02172	journal	August 2018
Pt-Based Core–Shell Catalyst Architectures for Oxygen Fuel Cell Electrodes Oezaslan, Mehtap; Hasché, Frédéric; Strasser, Peter The Journal of Physical Chemistry Letters, Vol. 4, Issue 19 https://doi.org/10.1021/jz4014135	journal	September 2013
The Cr-Pt (Chromium-Platinum) system Venkatraman, M.; Neumann, J. P. Bulletin of Alloy Phase Diagrams, Vol. 11, Issue 1 https://doi.org/10.1007/BF02841579	journal	February 1990
Maximal Predictability Approach for Identifying the Right Descriptors for Electrocatalytic Reactions Krishnamurthy, Dilip; Sumaria, Vaidish; Viswanathan, Venkatasubramanian The Journal of Physical Chemistry Letters, Vol. 9, Issue 3 https://doi.org/10.1021/acs.jpclett.7b02895	journal	January 2018
Ni-Pt (Nickel-Platinum) Okamoto, H. Journal of Phase Equilibria and Diffusion, Vol. 31, Issue 3 https://doi.org/10.1007/s11669-010-9701-0	journal	March 2010
Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals Kitchin, J. R.; Nørskov, J. K.; Barteau, M. A. The Journal of Chemical Physics, Vol. 120, Issue 21 https://doi.org/10.1063/1.1737365	journal	June 2004
Pt Alloy Electrocatalysts for the Oxygen Reduction Reaction: From Model Surfaces to Nanostructured Systems Čolić, Viktor; Bandarenka, Aliaksandr S. ACS Catalysis, Vol. 6, Issue 8 https://doi.org/10.1021/acscatal.6b00997	journal	July 2016
Oxygen Hydration Mechanism for the Oxygen Reduction Reaction at Pt and Pd Fuel Cell Catalysts Sha, Yao; Yu, Ted H.; Merinov, Boris V. The Journal of Physical Chemistry Letters, Vol. 2, Issue 6 https://doi.org/10.1021/jz101753e	journal	February 2011
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
Towards the computational design of solid catalysts Nørskov, J.; Bligaard, T.; Rossmeisl, J. Nature Chemistry, Vol. 1, Issue 1, p. 37-46 https://doi.org/10.1038/nchem.121	journal	April 2009
Effect of ternary addition on the formation of Cu3Pt and CuPt order phases in the Cu-Pt system Mitsui, Kazuhiro; Takahashi, Masao; Takezawa, Takashi Philosophical Magazine Letters, Vol. 77, Issue 1 https://doi.org/10.1080/095008398178769	journal	January 1998
Advanced Platinum Alloy Electrocatalysts for the Oxygen Reduction Reaction Wang, Chao; Markovic, Nenad M.; Stamenkovic, Vojislav R. ACS Catalysis, Vol. 2, Issue 5 https://doi.org/10.1021/cs3000792	journal	April 2012
A first principles study of oxygen reduction reaction on a Pt(111) surface modified by a subsurface transition metal M (M = Ni, Co, or Fe) Duan, Zhiyao; Wang, Guofeng Physical Chemistry Chemical Physics, Vol. 13, Issue 45 https://doi.org/10.1039/c1cp21687b	journal	January 2011
The vanadium-platinum constitution diagram Waterstrat, R. M. Metallurgical Transactions, Vol. 4, Issue 2 https://doi.org/10.1007/BF02648698	journal	February 1973
The adiabatic connection method: a non-empirical hybrid Burke, Kieron; Ernzerhof, Matthias; Perdew, John P. Chemical Physics Letters, Vol. 265, Issue 1-2 https://doi.org/10.1016/S0009-2614(96)01373-5	journal	January 1997
Magnetic phases of ultrathin Fe grown on Cu(100) as epitaxial wedges Li, Dongqi; Freitag, M.; Pearson, J. Physical Review Letters, Vol. 72, Issue 19 https://doi.org/10.1103/PhysRevLett.72.3112	journal	May 1994
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
First-Principles Based Analysis of the Electrocatalytic Activity of the Unreconstructed Pt(100) Surface for Oxygen Reduction Reaction Han, Byungchan; Viswanathan, Venkatasubramanian; Pitsch, Heinz The Journal of Physical Chemistry C, Vol. 116, Issue 10 https://doi.org/10.1021/jp2075379	journal	March 2012
Structural Instability of Ferromagnetic fcc Fe Films on Cu(100) Müller, S.; Bayer, P.; Reischl, C. Physical Review Letters, Vol. 74, Issue 5 https://doi.org/10.1103/PhysRevLett.74.765	journal	January 1995
First-Principles Considerations in the Design of Pd-Alloy Catalysts for Oxygen Reduction Suo, Yange; Zhuang, Lin; Lu, Juntao Angewandte Chemie, Vol. 119, Issue 16 https://doi.org/10.1002/ange.200604332	journal	April 2007
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets Chen, Ruyi; Cui, Qirui; Liao, Liyang Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23414-3	journal	May 2021
Key role of chemistry versus bias in electrocatalytic oxygen evolution Nong, Hong Nhan; Falling, Lorenz J.; Bergmann, Arno Nature, Vol. 587, Issue 7834 https://doi.org/10.1038/s41586-020-2908-2	journal	November 2020
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020
Changing the Activity of Electrocatalysts for Oxygen Reduction by Tuning the Surface Electronic Structure Stamenkovic, Vojislav; Mun, Bongjin Simon; Mayrhofer, Karl J. J. Angewandte Chemie International Edition, Vol. 45, Issue 18 https://doi.org/10.1002/anie.200504386	journal	April 2006

Similar Records

Advanced Pt-Based Core–Shell Electrocatalysts for Fuel Cell Cathodes

Journal Article · Fri Apr 22 00:00:00 EDT 2022 · Accounts of Chemical Research · OSTI ID:1497382

Zhao, Xueru; Sasaki, Kotaro

Stability of Pt Skin Intermetallic Core Catalysts and Adsorption Properties for the Oxygen Reduction Reaction

Journal Article · Thu Feb 04 00:00:00 EST 2021 · Journal of Physical Chemistry. C · OSTI ID:1497382

Kim, Seong Kyu; Shin, Kihyun; Henkelman, Graeme

Building Durable Multimetallic Electrocatalysts from Intermetallic Seeds

Journal Article · Wed Dec 30 00:00:00 EST 2020 · Accounts of Chemical Research · OSTI ID:1497382

Bueno, Sandra A.; Ashberry, Hannah M.; Shafei, Ibrahim; +1 more

Related Subjects

77 NANOSCIENCE AND NANOTECHNOLOGY
ORR
Pt-based alloy
core-shell
fct
DFT

Title: Unusual Strain Effect of Pt-Based L10 Face-Centered Tetragonal Core in Core/Shell Nanoparticles for Oxygen Reduction Reaction

Citation Formats

References (72)

Similar Records

Related Subjects