Revealing Elusive Intermediates of Platinum Cathodic Corrosion through DFT Simulations

Evazzade, Iman; Zagalskaya, Alexandra; Alexandrov, Vitaly

doi:10.1021/acs.jpclett.1c04187

Revealing Elusive Intermediates of Platinum Cathodic Corrosion through DFT Simulations

Journal Article · 30 March 2022 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.1c04187· OSTI ID:1981929

Evazzade, Iman ^[1]; Zagalskaya, Alexandra ^[1]; ^[2]

Department of Chemical and Biomolecular Engineering, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, United States
Department of Chemical and Biomolecular Engineering, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, United States; Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, United States

Not provided.

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC02-05CH11231

OSTI ID:: 1981929

Journal Information:: Journal of Physical Chemistry Letters, Vol. 13, Issue 13; ISSN 1948-7185

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (43)

A remarkable electrolytic phenomenon Reed, C. J. Journal of the Franklin Institute, Vol. 139, Issue 4 https://doi.org/10.1016/0016-0032(85)90202-9	journal	April 1895
Kinetics of oxygen evolution and dissolution on platinum electrodes Damjanovic, A.; Dey, A.; Bockris, J. O'M. Electrochimica Acta, Vol. 11, Issue 7 https://doi.org/10.1016/0013-4686(66)87056-1	journal	July 1966
Pitting Corrosion of Metals Frankel, G. S. Journal of The Electrochemical Society, Vol. 145, Issue 6 https://doi.org/10.1149/1.1838615	journal	January 1998
Stability of nanostructured iridium oxide electrocatalysts during oxygen evolution reaction in acidic environment Cherevko, Serhiy; Reier, Tobias; Zeradjanin, Aleksandar R. Electrochemistry Communications, Vol. 48 https://doi.org/10.1016/j.elecom.2014.08.027	journal	November 2014
Molecular Insight in Structure and Activity of Highly Efficient, Low-Ir Ir–Ni Oxide Catalysts for Electrochemical Water Splitting (OER) Reier, Tobias; Pawolek, Zarina; Cherevko, Serhiy Journal of the American Chemical Society, Vol. 137, Issue 40 https://doi.org/10.1021/jacs.5b07788	journal	September 2015
Oxygen and hydrogen evolution reactions on Ru, RuO 2 , Ir, and IrO 2 thin film electrodes in acidic and alkaline electrolytes: A comparative study on activity and stability Cherevko, Serhiy; Geiger, Simon; Kasian, Olga Catalysis Today, Vol. 262 https://doi.org/10.1016/j.cattod.2015.08.014	journal	March 2016
Stability and dissolution of electrocatalysts: Building the bridge between model and “real world” systems Cherevko, Serhiy Current Opinion in Electrochemistry, Vol. 8 https://doi.org/10.1016/j.coelec.2018.03.034	journal	March 2018
Role of Dissolution Intermediates in Promoting Oxygen Evolution Reaction at RuO ₂ (110) Surface Klyukin, Konstantin; Zagalskaya, Alexandra; Alexandrov, Vitaly The Journal of Physical Chemistry C, Vol. 123, Issue 36 https://doi.org/10.1021/acs.jpcc.9b03418	journal	June 2019
Mechanistic Study of IrO ₂ Dissolution during the Electrocatalytic Oxygen Evolution Reaction Zagalskaya, Alexandra; Alexandrov, Vitaly The Journal of Physical Chemistry Letters, Vol. 11, Issue 7 https://doi.org/10.1021/acs.jpclett.0c00335	journal	March 2020
Phase- and Surface Composition-Dependent Electrochemical Stability of Ir-Ru Nanoparticles during Oxygen Evolution Reaction Escalera-López, Daniel; Czioska, Steffen; Geppert, Janis ACS Catalysis, Vol. 11, Issue 15 https://doi.org/10.1021/acscatal.1c01682	journal	July 2021
Fundamental Studies of Planar Single-Crystalline Oxide Model Electrodes (RuO ₂ , IrO ₂ ) for Acidic Water Splitting Over, Herbert ACS Catalysis, Vol. 11, Issue 14 https://doi.org/10.1021/acscatal.1c01973	journal	July 2021
Cs2Pt: A Platinide(-II) Exhibiting Complete Charge Separation Karpov, Andrey; Nuss, Jürgen; Wedig, Ulrich Angewandte Chemie International Edition, Vol. 42, Issue 39 https://doi.org/10.1002/anie.200352314	journal	October 2003
Covalently Bonded [Pt] ^- Chains in BaPt: Extension of the Zintl−Klemm Concept to Anionic Transition Metals? Karpov, Andrey; Nuss, Jürgen; Wedig, Ulrich Journal of the American Chemical Society, Vol. 126, Issue 43 https://doi.org/10.1021/ja0401186	journal	November 2004
An experimental proof for negative oxidation states of platinum: ESCA-measurements on barium platinides Karpov, Andrey; Konuma, Mitsuharu; Jansen, Martin Chemical Communications, Issue 8 https://doi.org/10.1039/b514631c	journal	January 2006
Zintl Phases: Principles and Recent Developments Fässler, Thomas F. Structure and Bonding https://doi.org/10.1007/978-3-642-21150-8	book	June 2011
Cathodic corrosion. I. Mechanism of corrosion via formation of metal anions in aqueous medium Yanson, Yu. I.; Yanson, A. I. Low Temperature Physics, Vol. 39, Issue 3 https://doi.org/10.1063/1.4795002	journal	March 2013
Cathodic corrosion. II. Properties of nanoparticles synthesized by cathodic corrosion Yanson, A. I.; Yanson, Yu. I. Low Temperature Physics, Vol. 39, Issue 3 https://doi.org/10.1063/1.4795197	journal	March 2013
Cathodic corrosion: 21st century insights into a 19th century phenomenon Hersbach, Thomas J. P.; Koper, Marc T. M. Current Opinion in Electrochemistry, Vol. 26 https://doi.org/10.1016/j.coelec.2020.100653	journal	April 2021
Nanoscale morphological evolution of monocrystalline Pt surfaces during cathodic corrosion Arulmozhi, Nakkiran; Hersbach, Thomas J. P.; Koper, Marc T. M. Proceedings of the National Academy of Sciences, Vol. 117, Issue 51 https://doi.org/10.1073/pnas.2017086117	journal	December 2020
Dissolution of Pt at Moderately Negative Potentials during Oxygen Reduction in Water and Organic Media Noël, Jean-Marc; Yu, Yun; Mirkin, Michael V. Langmuir, Vol. 29, Issue 5 https://doi.org/10.1021/la304694d	journal	January 2013
Dissolution of Pt during Oxygen Reduction Reaction Produces Pt Nanoparticles Bae, Je Hyun; Brocenschi, Ricardo F.; Kisslinger, Kim Analytical Chemistry, Vol. 89, Issue 23 https://doi.org/10.1021/acs.analchem.7b03121	journal	November 2017
Cathodically Dissolved Platinum Resulting from the O ₂ and H ₂ O ₂ Reduction Reactions on Platinum Ultramicroelectrodes Percival, Stephen J.; Dick, Jeffrey E.; Bard, Allen J. Analytical Chemistry, Vol. 89, Issue 5 https://doi.org/10.1021/acs.analchem.6b04832	journal	February 2017
Cathodic Corrosion: A Quick, Clean, and Versatile Method for the Synthesis of Metallic Nanoparticles Yanson, Alexei I.; Rodriguez, Paramaconi; Garcia-Araez, Nuria Angewandte Chemie International Edition, Vol. 50, Issue 28, p. 6346-6350 https://doi.org/10.1002/anie.201100471	journal	May 2011
Alkali Metal Cation Effects in Structuring Pt, Rh, and Au Surfaces through Cathodic Corrosion Hersbach, Thomas J. P.; McCrum, Ian T.; Anastasiadou, Dimitra ACS Applied Materials & Interfaces, Vol. 10, Issue 45 https://doi.org/10.1021/acsami.8b13883	journal	October 2018
Cathodic Corrosion of Metal Electrodes—How to Prevent It in Electroorganic Synthesis Wirtanen, Tom; Prenzel, Tobias; Tessonnier, Jean-Philippe Chemical Reviews, Vol. 121, Issue 17 https://doi.org/10.1021/acs.chemrev.1c00148	journal	July 2021
Tailoring the Electrocatalytic Activity and Selectivity of Pt(111) through Cathodic Corrosion Hersbach, Thomas J. P.; Ye, Chunmiao; Garcia, Amanda C. ACS Catalysis, Vol. 10, Issue 24 https://doi.org/10.1021/acscatal.0c04016	journal	December 2020
First-principles computational electrochemistry: Achievements and challenges Calle-Vallejo, Federico; Koper, Marc T. M. Electrochimica Acta, Vol. 84 https://doi.org/10.1016/j.electacta.2012.04.062	journal	December 2012
Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential Bouzid, Assil; Pasquarello, Alfredo The Journal of Physical Chemistry Letters, Vol. 9, Issue 8 https://doi.org/10.1021/acs.jpclett.8b00573	journal	March 2018
Coupling of Surface Chemistry and Electric Double Layer at TiO ₂ Electrochemical Interfaces Zhang, Chao; Hutter, Jürg; Sprik, Michiel The Journal of Physical Chemistry Letters, Vol. 10, Issue 14 https://doi.org/10.1021/acs.jpclett.9b01355	journal	June 2019
Modelling the electric double layer at electrode/electrolyte interfaces Groß, Axel; Sakong, Sung Current Opinion in Electrochemistry, Vol. 14 https://doi.org/10.1016/j.coelec.2018.09.005	journal	April 2019
Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH Cheng, Tao; Wang, Lu; Merinov, Boris V. Journal of the American Chemical Society, Vol. 140, Issue 25 https://doi.org/10.1021/jacs.8b04006	journal	May 2018
Origin of Selective Production of Hydrogen Peroxide by Electrochemical Oxygen Reduction Zhao, Xunhua; Liu, Yuanyue Journal of the American Chemical Society, Vol. 143, Issue 25 https://doi.org/10.1021/jacs.1c02186	journal	June 2021
Ab Initio Thermodynamics and Kinetics of the Lattice Oxygen Evolution Reaction in Iridium Oxides Zagalskaya, Alexandra; Evazzade, Iman; Alexandrov, Vitaly ACS Energy Letters, Vol. 6, Issue 3 https://doi.org/10.1021/acsenergylett.1c00234	journal	March 2021
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
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
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
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
Effect of the damping function in dispersion corrected density functional theory Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars Journal of Computational Chemistry, Vol. 32, Issue 7 https://doi.org/10.1002/jcc.21759	journal	March 2011
Constrained reaction coordinate dynamics for the simulation of rare events Carter, E. A.; Ciccotti, Giovanni; Hynes, James T. Chemical Physics Letters, Vol. 156, Issue 5 https://doi.org/10.1016/S0009-2614(89)87314-2	journal	April 1989
Free energy from constrained molecular dynamics Sprik, Michiel; Ciccotti, Giovanni The Journal of Chemical Physics, Vol. 109, Issue 18 https://doi.org/10.1063/1.477419	journal	November 1998
Alkali cation specific adsorption onto fcc(111) transition metal electrodes Mills, J. N.; McCrum, I. T.; Janik, M. J. Phys. Chem. Chem. Phys., Vol. 16, Issue 27 https://doi.org/10.1039/C4CP00760C	journal	January 2014
pH and Alkali Cation Effects on the Pt Cyclic Voltammogram Explained Using Density Functional Theory McCrum, Ian T.; Janik, Michael J. The Journal of Physical Chemistry C, Vol. 120, Issue 1 https://doi.org/10.1021/acs.jpcc.5b10979	journal	December 2015
Influence of the Nature of the Alkali Metal Cations on the Electrical Double-Layer Capacitance of Model Pt(111) and Au(111) Electrodes Garlyyev, Batyr; Xue, Song; Watzele, Sebastian The Journal of Physical Chemistry Letters, Vol. 9, Issue 8 https://doi.org/10.1021/acs.jpclett.8b00610	journal	March 2018

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