Tuning oxygen electrocatalysis via strain on LaNiO3(001)

Yuk, Simuck F.; Cooper, Valentino R.

doi:10.1039/C8CP02405G

Title: Tuning oxygen electrocatalysis via strain on LaNiO₃(001)

Journal Article · 15 October 2018 · Physical Chemistry Chemical Physics. PCCP

DOI: https://doi.org/10.1039/C8CP02405G · OSTI ID:1502610

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Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Theoretical insights into the influence of strain on the mechanisms of the oxygen evolution and oxygen reduction reactions on LaNiO₃(001). The slow kinetics of the oxygen evolution (OER) and oxygen reduction (ORR) reactions hamper the development of renewable energy storage and conversion technologies. Transition-metal oxides (TMOs) are cost-effective replacements to conventional noble metal catalysts for driving these electrochemical systems. Strain is known to greatly affect the electronic structure of TMO surfaces, leading to significant changes in their electrocatalytic activities. In this study, we explore the influence of strain on the OER and ORR mechanisms on the LaNiO₃(001) surface using density functional theory (DFT).

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

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

Grant/Contract Number:: AC05-00OR22725; Office of Science Early Career Research Program

OSTI ID:: 1502610

Alternate ID(s):: OSTI ID: 1478127

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 21, Issue 9; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

References (57)

Development of Supported Bifunctional Electrocatalysts for Unitized Regenerative Fuel Cells Chen, Guoying; Bare, Simon R.; Mallouk, Thomas E. Journal of The Electrochemical Society, Vol. 149, Issue 8 https://doi.org/10.1149/1.1491237	journal	January 2002
Powering the planet: Chemical challenges in solar energy utilization Lewis, N. S.; Nocera, D. G. Proceedings of the National Academy of Sciences, Vol. 103, Issue 43, p. 15729-15735 https://doi.org/10.1073/pnas.0603395103	journal	October 2006
Powering the planet with solar fuel Gray, Harry B. Nature Chemistry, Vol. 1, Issue 1 https://doi.org/10.1038/nchem.141	journal	April 2009
Overview of recent developments in oxygen reduction electrocatalysis Watanabe, Masahiro; Tryk, Donald A.; Wakisaka, Mitsuru Electrochimica Acta, Vol. 84 https://doi.org/10.1016/j.electacta.2012.04.035	journal	December 2012
Oxygen Reduction in Alkaline Media: From Mechanisms to Recent Advances of Catalysts Ge, Xiaoming; Sumboja, Afriyanti; Wuu, Delvin ACS Catalysis, Vol. 5, Issue 8 https://doi.org/10.1021/acscatal.5b00524	journal	July 2015
Metal–air batteries: from oxygen reduction electrochemistry to cathode catalysts Cheng, Fangyi; Chen, Jun Chemical Society Reviews, Vol. 41, Issue 6, p. 2172-2192 https://doi.org/10.1039/c1cs15228a	journal	January 2012
A review on air cathodes for zinc–air fuel cells Neburchilov, Vladimir; Wang, Haijiang; Martin, Jonathan J. Journal of Power Sources, Vol. 195, Issue 5 https://doi.org/10.1016/j.jpowsour.2009.08.100	journal	March 2010
Electrocatalysis in the anodic evolution of oxygen and chlorine Trasatti, S. Electrochimica Acta, Vol. 29, Issue 11, p. 1503-1512 https://doi.org/10.1016/0013-4686(84)85004-5	journal	November 1984
Activity benchmarks and requirements for Pt, Pt-alloy, and non-Pt oxygen reduction catalysts for PEMFCs Gasteiger, Hubert A.; Kocha, Shyam S.; Sompalli, Bhaskar Applied Catalysis B: Environmental, Vol. 56, Issue 1-2, p. 9-35 https://doi.org/10.1016/j.apcatb.2004.06.021	journal	March 2005
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−Gold Nanoparticles: A Highly Active Bifunctional Electrocatalyst for Rechargeable Lithium−Air Batteries Lu, Yi-Chun; Xu, Zhichuan; Gasteiger, Hubert A. Journal of the American Chemical Society, Vol. 132, Issue 35, p. 12170-12171 https://doi.org/10.1021/ja1036572	journal	September 2010
Synthesis and Activities of Rutile IrO ₂ and RuO ₂ Nanoparticles for Oxygen Evolution in Acid and Alkaline Solutions Lee, Youngmin; Suntivich, Jin; May, Kevin J. The Journal of Physical Chemistry Letters, Vol. 3, Issue 3 https://doi.org/10.1021/jz2016507	journal	January 2012
Oxygen Electrochemistry as a Cornerstone for Sustainable Energy Conversion Katsounaros, Ioannis; Cherevko, Serhiy; Zeradjanin, Aleksandar R. Angewandte Chemie International Edition, Vol. 53, Issue 1 https://doi.org/10.1002/anie.201306588	journal	December 2013
Toward the rational design of non-precious transition metal oxides for oxygen electrocatalysis Hong, Wesley T.; Risch, Marcel; Stoerzinger, Kelsey A. Energy & Environmental Science, Vol. 8, Issue 5 https://doi.org/10.1039/C4EE03869J	journal	January 2015
Bifunctional electrodes with a thin catalyst layer for `unitized' proton exchange membrane regenerative fuel cell Zhigang, Shao; Baolian, Yi; Ming, Han Journal of Power Sources, Vol. 79, Issue 1 https://doi.org/10.1016/S0378-7753(99)00047-6	journal	May 1999
Design principles for oxygen-reduction activity on perovskite oxide catalysts for fuel cells and metal–air batteries Suntivich, Jin; Gasteiger, Hubert A.; Yabuuchi, Naoaki Nature Chemistry, Vol. 3, Issue 7, p. 546-550 https://doi.org/10.1038/nchem.1069	journal	June 2011
A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles Suntivich, J.; May, K. J.; Gasteiger, H. A. Science, Vol. 334, Issue 6061 https://doi.org/10.1126/science.1212858	journal	October 2011
Recent advancements in Pt and Pt-free catalysts for oxygen reduction reaction Nie, Yao; Li, Li; Wei, Zidong Chemical Society Reviews, Vol. 44, Issue 8 https://doi.org/10.1039/C4CS00484A	journal	January 2015
Enhanced Bifunctional Oxygen Catalysis in Strained LaNiO ₃ Perovskites Petrie, Jonathan R.; Cooper, Valentino R.; Freeland, John W. Journal of the American Chemical Society, Vol. 138, Issue 8 https://doi.org/10.1021/jacs.5b11713	journal	February 2016
The Electrocatalysis of Oxygen Evolution on Perovskites Bockris, John O'M. Journal of The Electrochemical Society, Vol. 131, Issue 2 https://doi.org/10.1149/1.2115565	journal	January 1984
Surface symmetry-breaking and strain effects on orbital occupancy in transition metal perovskite epitaxial films Pesquera, D.; Herranz, G.; Barla, A. Nature Communications, Vol. 3, Issue 1 https://doi.org/10.1038/ncomms2189	journal	January 2012
Connecting bulk symmetry and orbital polarization in strained RNiO 3 ultrathin films Tung, I. C.; Balachandran, P. V.; Liu, Jian Physical Review B, Vol. 88, Issue 20 https://doi.org/10.1103/PhysRevB.88.205112	journal	November 2013
Bifunctional Perovskite Oxide Catalysts for Oxygen Reduction and Evolution in Alkaline Media Gupta, Shiva; Kellogg, William; Xu, Hui Chemistry - An Asian Journal, Vol. 11, Issue 1 https://doi.org/10.1002/asia.201500640	journal	September 2015
Effects of strain, d -band filling, and oxidation state on the bulk electronic structure of cubic 3 d perovskites Akhade, Sneha A.; Kitchin, John R. The Journal of Chemical Physics, Vol. 135, Issue 10 https://doi.org/10.1063/1.3631948	journal	September 2011
Effects of strain, d -band filling, and oxidation state on the surface electronic structure and reactivity of 3 d perovskite surfaces Akhade, Sneha A.; Kitchin, John R. The Journal of Chemical Physics, Vol. 137, Issue 8 https://doi.org/10.1063/1.4746117	journal	August 2012
“Stretching” the energy landscape of oxides—Effects on electrocatalysis and diffusion Yildiz, Bilge MRS Bulletin, Vol. 39, Issue 2 https://doi.org/10.1557/mrs.2014.8	journal	February 2014
Role of Strain and Conductivity in Oxygen Electrocatalysis on LaCoO ₃ Thin Films Stoerzinger, Kelsey A.; Choi, Woo Seok; Jeen, Hyoungjeen The Journal of Physical Chemistry Letters, Vol. 6, Issue 3 https://doi.org/10.1021/jz502692a	journal	January 2015
Enhancing Perovskite Electrocatalysis through Strain Tuning of the Oxygen Deficiency Petrie, Jonathan R.; Jeen, Hyoungjeen; Barron, Sara C. Journal of the American Chemical Society, Vol. 138, Issue 23 https://doi.org/10.1021/jacs.6b03520	journal	June 2016
Strain-Controlled Transport Mechanism in Strongly Correlated LaNiO3 Misra, D.; Kundu, T. K. Journal of Electronic Materials, Vol. 46, Issue 1 https://doi.org/10.1007/s11664-016-4889-3	journal	September 2016
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
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
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
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces Man, Isabela C.; Su, Hai‐Yan; Calle‐Vallejo, Federico ChemCatChem, Vol. 3, Issue 7 https://doi.org/10.1002/cctc.201000397	journal	March 2011
A Density Functional + U Assessment of Oxygen Evolution Reaction Mechanisms on β-NiOOH Tkalych, Alexander J.; Zhuang, Houlong L.; Carter, Emily A. ACS Catalysis, Vol. 7, Issue 8 https://doi.org/10.1021/acscatal.7b00999	journal	July 2017
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
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
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
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
Updating quasi-Newton matrices with limited storage Nocedal, Jorge Mathematics of Computation, Vol. 35, Issue 151 https://doi.org/10.1090/S0025-5718-1980-0572855-7	journal	September 1980
Synthesis of Various LaMO ₃ Perovskites in Molten Carbonates Kojima, Toshikatsu; Nomura, Katsuhiro; Miyazaki, Yoshinori Journal of the American Ceramic Society, Vol. 89, Issue 12 https://doi.org/10.1111/j.1551-2916.2006.01273.x	journal	December 2006
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
Oxidation and Photo-Oxidation of Water on TiO ₂ Surface Valdés, Á.; Qu, Z. -W.; Kroes, G. -J. The Journal of Physical Chemistry C, Vol. 112, Issue 26 https://doi.org/10.1021/jp711929d	journal	June 2008
Surface Pourbaix diagrams and oxygen reduction activity of Pt, Ag and Ni(111) surfaces studied by DFT Hansen, Heine A.; Rossmeisl, Jan; Nørskov, Jens K. Physical Chemistry Chemical Physics, Vol. 10, Issue 25 https://doi.org/10.1039/b803956a	journal	January 2008
Oxygen Reduction Activity on Perovskite Oxide Surfaces: A Comparative First-Principles Study of LaMnO ₃ , LaFeO ₃ , and LaCrO ₃ Wang, Yan; Cheng, Hai-Ping The Journal of Physical Chemistry C, Vol. 117, Issue 5 https://doi.org/10.1021/jp309203k	journal	January 2013
N-doped graphene as catalysts for oxygen reduction and oxygen evolution reactions: Theoretical considerations Li, Mingtao; Zhang, Lipeng; Xu, Quan Journal of Catalysis, Vol. 314 https://doi.org/10.1016/j.jcat.2014.03.011	journal	May 2014
Why gold is the noblest of all the metals Hammer, B.; Norskov, J. K. Nature, Vol. 376, Issue 6537 https://doi.org/10.1038/376238a0	journal	July 1995
Electronic factors determining the reactivity of metal surfaces Hammer, B.; Nørskov, J. K. Surface Science, Vol. 343, Issue 3 https://doi.org/10.1016/0039-6028(96)80007-0	journal	December 1995
CO Chemisorption at Metal Surfaces and Overlayers Hammer, B.; Morikawa, Y.; Nørskov, J. K. Physical Review Letters, Vol. 76, Issue 12 https://doi.org/10.1103/PhysRevLett.76.2141	journal	March 1996
Catalytic behavior at the nanoscale: CO adsorption on Al<formula><inf><roman>2</roman></inf></formula>O<formula><inf><roman>3</roman></inf></formula>-supported Pt clusters Yourdshahyan, Yashar; Cooper, Valentino R.; Kolpak, Alexie M. Optical Science and Technology, SPIE's 48th Annual Meeting, SPIE Proceedings https://doi.org/10.1117/12.508615	conference	December 2003
Supported metal electronic structure: Implications for molecular adsorption Cooper, Valentino R.; Kolpak, Alexie M.; Yourdshahyan, Yashar Physical Review B, Vol. 72, Issue 8 https://doi.org/10.1103/PhysRevB.72.081409	journal	August 2005
Catalytic Activity−d-Band Center Correlation for the O ₂ Reduction Reaction on Platinum in Alkaline Solutions Lima, F. H. B.; Zhang, J.; Shao, M. H. The Journal of Physical Chemistry C, Vol. 111, Issue 1 https://doi.org/10.1021/jp065181r	journal	January 2007
Orbital-Specific Analysis of CO Chemisorption on Transition-Metal Surfaces Mason, Sara E.; Grinberg, Ilya; Rappe, Andrew M. The Journal of Physical Chemistry C, Vol. 112, Issue 6 https://doi.org/10.1021/jp075355k	journal	February 2008
A first-principles study of Pt thin films on SrTiO ₃ (100): Support effects on CO adsorption Yuk, Simuck F.; Asthagiri, Aravind The Journal of Chemical Physics, Vol. 142, Issue 12 https://doi.org/10.1063/1.4915521	journal	March 2015
A density functional study on properties of a Cu3Zn material and CO adsorption onto its surfaces Tang, Qian-Lin; Duan, Xiao-Xuan; Liu, Bei Applied Surface Science, Vol. 363 https://doi.org/10.1016/j.apsusc.2015.12.007	journal	February 2016
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
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021