Stabilization of Pt monolayer catalysts under harsh conditions of fuel cells

Zhang, Xiaoming; Liu, Ping; Yu, Shansheng; Qiao, Liang; Zheng, Weitao

doi:10.1063/1.4921257

Title: Stabilization of Pt monolayer catalysts under harsh conditions of fuel cells

Journal Article · Thu May 21 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4921257· OSTI ID:1213375

Zhang, Xiaoming ^[1]; Liu, Ping ^[2]; Yu, Shansheng ^[1]; Qiao, Liang ^[3]; Zheng, Weitao ^[1]

Jilin Univ., Changchun (China)
Brookhaven National Lab. (BNL), Upton, NY (United States)
Jilin Univ., Changchun (China); Changchun Univ. (China)

We employed density functional theory (DFT) to explore the stability of core (M = Cu, Ru, Rh, Pd, Ag, Os, Ir, Au)-shell (Pt) catalysts under harsh conditions, including solutions and reaction intermediates involved in the oxygen reduction reaction (ORR) in fuel cells. A pseudomorphic surface alloy (PSA) with a Pt monolayer (Pt_1ML) supported on an M surface, Pt_1ML/M(111) or (001), was considered as a model system. Different sets of candidate M cores were identified to achieve a stable Pt_1ML shell depending on the conditions. In vacuum conditions, the Pt_1ML shell can be stabilized on the most of M cores except Cu, Ag, and Au. The situation varies under various electrochemical conditions. Depending on the solutions and the operating reaction pathways of the ORR, different M should be considered. Pd and Ir are the only core metals studied, being able to keep the Pt_ML shell intact in perchloric acid, sulfuric acid, phosphoric acid, and alkaline solutions as well as under the ORR conditions via different pathways. Ru and Os cores should also be paid attention, which only fall during the ORR via the *OOH intermediate. Rh core works well as long as the ORR does not undergo the pathway via *O intermediate. Our results show that PSAs can behave differently from the near surface alloy, Pt_1ML/M_1ML/Pt(111), highlighting the importance of considering both chemical environments and the atomic structures in rational design of highly stable core-shell nanocatalysts. Finally, the roles that d-band center of a core M played in determining the stability of supported Pt_1ML shell were also discussed.

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

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

Grant/Contract Number:: SC00112704; SC0012704

OSTI ID:: 1213375

Alternate ID(s):: OSTI ID: 1228251

Report Number(s):: BNL-108253-2015-JA; JCPSA6; KC0403020; TRN: US1500642

Journal Information:: Journal of Chemical Physics, Vol. 142, Issue 19; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 7 works

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References (47)

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
Modification of the adsorption properties of O and OH on Pt–Ni bimetallic surfaces by subsurface alloying Xu, Wenjie; Cheng, Daojian; Niu, Mang Electrochimica Acta, Vol. 76 https://doi.org/10.1016/j.electacta.2012.05.053	journal	August 2012
Core-Protected Platinum Monolayer Shell High-Stability Electrocatalysts for Fuel-Cell Cathodes Sasaki, Kotaro; Naohara, Hideo; Cai, Yun Angewandte Chemie International Edition, Vol. 49, Issue 46, p. 8602-8607 https://doi.org/10.1002/anie.201004287	journal	October 2010
Predicted Trends of Core−Shell Preferences for 132 Late Transition-Metal Binary-Alloy Nanoparticles Wang, Lin-Lin; Johnson, Duane D. Journal of the American Chemical Society, Vol. 131, Issue 39 https://doi.org/10.1021/ja903247x	journal	October 2009
Generalized gradient approximation for the exchange-correlation hole of a many-electron system Perdew, John P.; Burke, Kieron; Wang, Yue Physical Review B, Vol. 54, Issue 23 https://doi.org/10.1103/PhysRevB.54.16533	journal	December 1996
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
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
Platinum Monolayer Electrocatalysts for Anodic Oxidation of Alcohols Li, Meng; Liu, Ping; Adzic, Radoslav R. The Journal of Physical Chemistry Letters, Vol. 3, Issue 23 https://doi.org/10.1021/jz3016155	journal	November 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 International Edition, Vol. 45, Issue 18 https://doi.org/10.1002/anie.200504386	journal	April 2006
Dissolution-Resistant Core−Shell Materials for Acid Medium Oxygen Reduction Electrocatalysts Ramírez-Caballero, Gustavo E.; Balbuena, Perla B. The Journal of Physical Chemistry Letters, Vol. 1, Issue 4 https://doi.org/10.1021/jz1000165	journal	January 2010
Size and Shape Effects of Pd@Pt Core–Shell Nanoparticles: Unique Role of Surface Contraction and Local Structural Flexibility An, Wei; Liu, Ping The Journal of Physical Chemistry C, Vol. 117, Issue 31 https://doi.org/10.1021/jp4057785	journal	July 2013
Design of Pt-Shell Nanoparticles with Alloy Cores for the Oxygen Reduction Reaction Zhang, Liang; Iyyamperumal, Ravikumar; Yancey, David F. ACS Nano, Vol. 7, Issue 10 https://doi.org/10.1021/nn403788a	journal	September 2013
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Kirkendall Effect and Lattice Contraction in Nanocatalysts: A New Strategy to Enhance Sustainable Activity Wang, Jia X.; Ma, Chao; Choi, YongMan Journal of the American Chemical Society, Vol. 133, Issue 34 https://doi.org/10.1021/ja204518x	journal	August 2011
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
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
Highly stable Pt monolayer on PdAu nanoparticle electrocatalysts for the oxygen reduction reaction Sasaki, Kotaro; Naohara, Hideo; Choi, YongMan Nature Communications, Vol. 3, Issue 1 https://doi.org/10.1038/ncomms2124	journal	January 2012
Bimetallic IrNi core platinum monolayer shell electrocatalysts for the oxygen reduction reaction Kuttiyiel, Kurian A.; Sasaki, Kotaro; Choi, YongMan Energy Environ. Sci., Vol. 5, Issue 1 https://doi.org/10.1039/C1EE02067F	journal	January 2012
The role of anions in surface electrochemistry Tripkovic, D. V.; Strmcnik, D.; van der Vliet, D. Faraday Discuss., Vol. 140 https://doi.org/10.1039/B803714K	journal	January 2009
Nitride Stabilized PtNi Core–Shell Nanocatalyst for high Oxygen Reduction Activity Kuttiyiel, Kurian A.; Sasaki, Kotaro; Choi, YongMan Nano Letters, Vol. 12, Issue 12 https://doi.org/10.1021/nl303362s	journal	February 2012
Platinum-Based Electrocatalysts with Core-Shell Nanostructures Yang, Hong Angewandte Chemie International Edition, Vol. 50, Issue 12 https://doi.org/10.1002/anie.201005868	journal	February 2011
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
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
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
First-principles simulation: ideas, illustrations and the CASTEP code Segall, M. D.; Lindan, Philip J. D.; Probert, M. J. Journal of Physics: Condensed Matter, Vol. 14, Issue 11 https://doi.org/10.1088/0953-8984/14/11/301	journal	March 2002
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
Oxygen Reduction on Well-Defined Core−Shell Nanocatalysts: Particle Size, Facet, and Pt Shell Thickness Effects Wang, Jia X.; Inada, Hiromi; Wu, Lijun Journal of the American Chemical Society, Vol. 131, Issue 47 https://doi.org/10.1021/ja9067645	journal	December 2009
PtCu ₃ , PtCu and Pt ₃ Cu Alloy Nanoparticle Electrocatalysts for Oxygen Reduction Reaction in Alkaline and Acidic Media Oezaslan, Mehtap; Hasché, Frédéric; Strasser, Peter Journal of The Electrochemical Society, Vol. 159, Issue 4 https://doi.org/10.1149/2.106204jes	journal	January 2012
Electrochemical reduction of molecular oxygen on platinum single crystals El Kadiri, F.; Faure, R.; Durand, R. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry, Vol. 301, Issue 1-2 https://doi.org/10.1016/0022-0728(91)85468-5	journal	February 1991
Effects of Electronic Structure Modifications on the Adsorption of Oxygen Reduction Reaction Intermediates on Model Pt(111)-Alloy Surfaces Hyman, Matthew P.; Medlin, J. Will The Journal of Physical Chemistry C, Vol. 111, Issue 45 https://doi.org/10.1021/jp075108g	journal	November 2007
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
Modulating the reactivity of Ni-containing Pt(111)-skin catalysts by density functional theory calculations Su, Hai-Yan; Bao, Xin-He; Li, Wei-Xue The Journal of Chemical Physics, Vol. 128, Issue 19 https://doi.org/10.1063/1.2920174	journal	May 2008
Comparison of bond scission sequence of methanol on tungsten monocarbide and Pt-modified tungsten monocarbide Stottlemyer, Alan Lee; Liu, Ping; Chen, Jingguang G. The Journal of Chemical Physics, Vol. 133, Issue 10 https://doi.org/10.1063/1.3488056	journal	September 2010
Effect of gold subsurface layer on the surface activity and segregation in Pt/Au/Pt ₃ M (where M = 3 d transition metals) alloy catalyst from first-principles Kim, Chang-Eun; Lim, Dong-Hee; Jang, Jong Hyun The Journal of Chemical Physics, Vol. 142, Issue 3 https://doi.org/10.1063/1.4905919	journal	January 2015
Stability of Pt near surface alloys under electrochemical conditions: a model study Zhang, Xiaoming; Yu, Shansheng; Zheng, Weitao Phys. Chem. Chem. Phys., Vol. 16, Issue 31 https://doi.org/10.1039/C4CP01942C	journal	January 2014
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
Kinetics and electrocatalytic activity of nanostructured Ir–V/C for oxygen reduction reaction Qiao, Jinli; Lin, Rui; Li, Bing Electrochimica Acta, Vol. 55, Issue 28 https://doi.org/10.1016/j.electacta.2010.07.069	journal	December 2010
Challenges and opportunities in correlating bimetallic model surfaces and supported catalysts Porosoff, Marc D.; Yu, Weiting; Chen, Jingguang G. Journal of Catalysis, Vol. 308 https://doi.org/10.1016/j.jcat.2013.05.009	journal	December 2013
First principles methods using CASTEP Clark, Stewart J.; Segall, Matthew D.; Pickard, Chris J. Zeitschrift für Kristallographie - Crystalline Materials, Vol. 220, Issue 5/6 https://doi.org/10.1524/zkri.220.5.567.65075	journal	January 2005
Facile synthesis of highly active and stable Pt–Ir/C electrocatalysts for oxygen reduction and liquid fuel oxidation reaction Hwang, Seung Jun; Yoo, Sung Jong; Jeon, Tae-Yeol Chemical Communications, Vol. 46, Issue 44 https://doi.org/10.1039/c0cc03125a	journal	January 2010
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
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
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
Influence of phosphate anion adsorption on the kinetics of oxygen electroreduction on low index Pt(hkl) single crystals He, Qinggang; Yang, Xiaofang; Chen, Wei Physical Chemistry Chemical Physics, Vol. 12, Issue 39 https://doi.org/10.1039/c0cp00433b	journal	January 2010
High Performance Pt Monolayer Catalysts Produced via Core-Catalyzed Coating in Ethanol Zhang, Yu; Hsieh, Yu-Chi; Volkov, Vyacheslav ACS Catalysis, Vol. 4, Issue 3 https://doi.org/10.1021/cs401091u	journal	January 2014
Theoretical surface science and catalysis—calculations and concepts Hammer, B.; Nørskov, J. K. Impact of Surface Science on Catalysis, p. 71-129 https://doi.org/10.1016/s0360-0564(02)45013-4	book	January 2000
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

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