On the Role of Interfacial Water Dynamics for Electrochemical Stability of RuO 2 and IrO 2
Abstract
Abstract Based on the coincident onsets of oxygen evolution reaction (OER) and metal dissolution for many metal‐oxide catalysts it was suggested that OER triggers dissolution. It is believed that both processes share common intermediates, yet exact mechanistic details remain largely unknown. For example, there is still no clear understanding as to why rutile IrO 2 exhibits such an exquisite stability among water‐splitting electrocatalysts. Here, we employ density functional theory calculations to analyze interactions between water and the (110) surface of rutile RuO 2 and IrO 2 as a response to oxygen evolution involving lattice oxygen species. We observe that these oxides display qualitatively different interfacial behavior that should have important implications for their electrochemical stability. Specifically, it is found that IrO 2 (110) becomes further stabilized under OER conditions due to the tendency to form highly stable low oxidation state Ir(III) species. In contrast, Ru species at RuO 2 (110) are prone to facile reoxidation by solution water. This should facilitate the formation of high Ru oxidation state intermediates (>IV) accelerating surface restructuring and metal dissolution.
- Authors:
-
- 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, Quantum Simulations Group, Materials Science Division Lawrence Livermore National Laboratory 7000 East Ave., Livermore California 94550 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
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1893778
- Alternate Identifier(s):
- OSTI ID: 1897547
- Resource Type:
- Published Article
- Journal Name:
- ChemCatChem
- Additional Journal Information:
- Journal Name: ChemCatChem Journal Volume: 14 Journal Issue: 21; Journal ID: ISSN 1867-3880
- Publisher:
- Wiley Blackwell (John Wiley & Sons)
- Country of Publication:
- Germany
- Language:
- English
Citation Formats
Evazzade, Iman, Zagalskaya, Alexandra, and Alexandrov, Vitaly. On the Role of Interfacial Water Dynamics for Electrochemical Stability of RuO 2 and IrO 2. Germany: N. p., 2022.
Web. doi:10.1002/cctc.202200932.
Evazzade, Iman, Zagalskaya, Alexandra, & Alexandrov, Vitaly. On the Role of Interfacial Water Dynamics for Electrochemical Stability of RuO 2 and IrO 2. Germany. https://doi.org/10.1002/cctc.202200932
Evazzade, Iman, Zagalskaya, Alexandra, and Alexandrov, Vitaly. Tue .
"On the Role of Interfacial Water Dynamics for Electrochemical Stability of RuO 2 and IrO 2". Germany. https://doi.org/10.1002/cctc.202200932.
@article{osti_1893778,
title = {On the Role of Interfacial Water Dynamics for Electrochemical Stability of RuO 2 and IrO 2},
author = {Evazzade, Iman and Zagalskaya, Alexandra and Alexandrov, Vitaly},
abstractNote = {Abstract Based on the coincident onsets of oxygen evolution reaction (OER) and metal dissolution for many metal‐oxide catalysts it was suggested that OER triggers dissolution. It is believed that both processes share common intermediates, yet exact mechanistic details remain largely unknown. For example, there is still no clear understanding as to why rutile IrO 2 exhibits such an exquisite stability among water‐splitting electrocatalysts. Here, we employ density functional theory calculations to analyze interactions between water and the (110) surface of rutile RuO 2 and IrO 2 as a response to oxygen evolution involving lattice oxygen species. We observe that these oxides display qualitatively different interfacial behavior that should have important implications for their electrochemical stability. Specifically, it is found that IrO 2 (110) becomes further stabilized under OER conditions due to the tendency to form highly stable low oxidation state Ir(III) species. In contrast, Ru species at RuO 2 (110) are prone to facile reoxidation by solution water. This should facilitate the formation of high Ru oxidation state intermediates (>IV) accelerating surface restructuring and metal dissolution.},
doi = {10.1002/cctc.202200932},
journal = {ChemCatChem},
number = 21,
volume = 14,
place = {Germany},
year = {Tue Oct 18 00:00:00 EDT 2022},
month = {Tue Oct 18 00:00:00 EDT 2022}
}
https://doi.org/10.1002/cctc.202200932
Works referenced in this record:
Effect of the damping function in dispersion corrected density functional theory
journal, March 2011
- Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars
- Journal of Computational Chemistry, Vol. 32, Issue 7
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
On the Lattice Oxygen Evolution Mechanism: Avoiding Pitfalls
journal, August 2021
- Exner, Kai S.
- ChemCatChem, Vol. 13, Issue 19
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
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
Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions
journal, January 2015
- Jiao, Yan; Zheng, Yao; Jaroniec, Mietek
- Chemical Society Reviews, Vol. 44, Issue 8
Mechanistic Study of IrO 2 Dissolution during the Electrocatalytic Oxygen Evolution Reaction
journal, March 2020
- Zagalskaya, Alexandra; Alexandrov, Vitaly
- The Journal of Physical Chemistry Letters, Vol. 11, Issue 7
Ab Initio Thermodynamics and Kinetics of the Lattice Oxygen Evolution Reaction in Iridium Oxides
journal, March 2021
- Zagalskaya, Alexandra; Evazzade, Iman; Alexandrov, Vitaly
- ACS Energy Letters, Vol. 6, Issue 3
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
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
Amorphization mechanism of SrIrO 3 electrocatalyst: How oxygen redox initiates ionic diffusion and structural reorganization
journal, January 2021
- Wan, Gang; Freeland, John W.; Kloppenburg, Jan
- Science Advances, Vol. 7, Issue 2
Fundamental Studies of Planar Single-Crystalline Oxide Model Electrodes (RuO 2 , IrO 2 ) for Acidic Water Splitting
journal, July 2021
- Over, Herbert
- ACS Catalysis, Vol. 11, Issue 14
Role of Defects in the Interplay between Adsorbate Evolving and Lattice Oxygen Mechanisms of the Oxygen Evolution Reaction in RuO 2 and IrO 2
journal, February 2020
- Zagalskaya, Alexandra; Alexandrov, Vitaly
- ACS Catalysis, Vol. 10, Issue 6
The Common Intermediates of Oxygen Evolution and Dissolution Reactions during Water Electrolysis on Iridium
journal, February 2018
- Kasian, Olga; Grote, Jan-Philipp; Geiger, Simon
- Angewandte Chemie International Edition, Vol. 57, Issue 9
Degradation of iridium oxides via oxygen evolution from the lattice: correlating atomic scale structure with reaction mechanisms
journal, January 2019
- Kasian, Olga; Geiger, Simon; Li, Tong
- Energy & Environmental Science, Vol. 12, Issue 12
Iridium Oxide for the Oxygen Evolution Reaction: Correlation between Particle Size, Morphology, and the Surface Hydroxo Layer from Operando XAS
journal, September 2016
- Abbott, Daniel F.; Lebedev, Dmitry; Waltar, Kay
- Chemistry of Materials, Vol. 28, Issue 18
Potential Pitfalls in the Operando XAS Study of Oxygen Evolution Electrocatalysts
journal, April 2022
- Diklić, Nataša; Clark, Adam H.; Herranz, Juan
- ACS Energy Letters, Vol. 7, Issue 5
Dynamic surface self-reconstruction is the key of highly active perovskite nano-electrocatalysts for water splitting
journal, July 2017
- Fabbri, Emiliana; Nachtegaal, Maarten; Binninger, Tobias
- Nature Materials, Vol. 16, Issue 9
Perovskite Oxide Based Electrodes for the Oxygen Reduction and Evolution Reactions: The Underlying Mechanism
journal, February 2021
- Beall, Casey E.; Fabbri, Emiliana; Schmidt, Thomas J.
- ACS Catalysis, Vol. 11, Issue 5
Role of Dissolution Intermediates in Promoting Oxygen Evolution Reaction at RuO 2 (110) Surface
journal, June 2019
- Klyukin, Konstantin; Zagalskaya, Alexandra; Alexandrov, Vitaly
- The Journal of Physical Chemistry C, Vol. 123, Issue 36
A green hydrogen economy for a renewable energy society
journal, September 2021
- Oliveira, Alexandra M.; Beswick, Rebecca R.; Yan, Yushan
- Current Opinion in Chemical Engineering, Vol. 33
Lattice Oxygen Exchange in Rutile IrO 2 during the Oxygen Evolution Reaction
journal, June 2020
- Schweinar, Kevin; Gault, Baptiste; Mouton, Isabelle
- The Journal of Physical Chemistry Letters, Vol. 11, Issue 13
Comment on “Generalized Gradient Approximation Made Simple”
journal, January 1998
- Zhang, Yingkai; Yang, Weitao
- Physical Review Letters, Vol. 80, Issue 4
Electrocatalytic Oxygen Evolution Reaction in Acidic Conditions: Recent Progress and Perspectives
journal, September 2021
- Pu, Zonghua; Liu, Tingting; Zhang, Gaixia
- ChemSusChem, Vol. 14, Issue 21
Increased Ir–Ir Interaction in Iridium Oxide during the Oxygen Evolution Reaction at High Potentials Probed by Operando Spectroscopy
journal, July 2021
- Czioska, Steffen; Boubnov, Alexey; Escalera-López, Daniel
- ACS Catalysis, Vol. 11, Issue 15
Phase- and Surface Composition-Dependent Electrochemical Stability of Ir-Ru Nanoparticles during Oxygen Evolution Reaction
journal, July 2021
- Escalera-López, Daniel; Czioska, Steffen; Geppert, Janis
- ACS Catalysis, Vol. 11, Issue 15
Surface Chemistry of Ruthenium Dioxide in Heterogeneous Catalysis and Electrocatalysis: From Fundamental to Applied Research
journal, March 2012
- Over, Herbert
- Chemical Reviews, Vol. 112, Issue 6
Oxygen Evolution Reaction—The Enigma in Water Electrolysis
journal, September 2018
- Fabbri, Emiliana; Schmidt, Thomas J.
- ACS Catalysis, Vol. 8, Issue 10
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010
- Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
- The Journal of Chemical Physics, Vol. 132, Issue 15