Strain‐Dependent Activity‐Stability Relations in RuO2 and IrO2 Oxygen Evolution Catalysts
Abstract Strain engineering is an effective strategy in modulating activity of electrocatalysts, but the effect of strain on electrochemical stability of catalysts remains poorly understood. In this work, we combine ab initio thermodynamics and molecular dynamics simulations to examine the role of c...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Wiley-VCH
2024-01-01
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| Series: | ChemElectroChem |
| Subjects: | |
| Online Access: | https://doi.org/10.1002/celc.202300659 |
| _version_ | 1797357687142350848 |
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| author | Payal Chaudhary Dr. Alexandra Zagalskaya Prof. Dr. Herbert Over Prof. Dr. Vitaly Alexandrov |
| author_facet | Payal Chaudhary Dr. Alexandra Zagalskaya Prof. Dr. Herbert Over Prof. Dr. Vitaly Alexandrov |
| author_sort | Payal Chaudhary |
| collection | DOAJ |
| description | Abstract Strain engineering is an effective strategy in modulating activity of electrocatalysts, but the effect of strain on electrochemical stability of catalysts remains poorly understood. In this work, we combine ab initio thermodynamics and molecular dynamics simulations to examine the role of compressive and tensile strain in the interplay between activity and stability of metal oxides considering RuO 2 and IrO 2 as exemplary catalysts. We reveal that although compressive strain leads to improved activity via the adsorbate‐evolving mechanism of the oxygen evolution reaction, even small strains should substantially destabilize these catalysts promoting dissolution of transition metals. In contrast, our results show that the metal oxides requiring tensile strain to promote their catalytic activity may also benefit from enhanced stability. Importantly, we also find that the detrimental effect of strain on electrochemical stability of atomically flat surfaces could be even greater than that of surface defects. |
| first_indexed | 2024-03-08T14:48:43Z |
| format | Article |
| id | doaj.art-241bac62b1c140d3a922d896c1681217 |
| institution | Directory Open Access Journal |
| issn | 2196-0216 |
| language | English |
| last_indexed | 2024-03-08T14:48:43Z |
| publishDate | 2024-01-01 |
| publisher | Wiley-VCH |
| record_format | Article |
| series | ChemElectroChem |
| spelling | doaj.art-241bac62b1c140d3a922d896c16812172024-01-11T04:41:33ZengWiley-VCHChemElectroChem2196-02162024-01-01111n/an/a10.1002/celc.202300659Strain‐Dependent Activity‐Stability Relations in RuO2 and IrO2 Oxygen Evolution CatalystsPayal Chaudhary0Dr. Alexandra Zagalskaya1Prof. Dr. Herbert Over2Prof. Dr. Vitaly Alexandrov3Department of Chemical and Biomolecular Engineering University of Nebraska-Lincoln Lincoln Nebraska 68588 United StatesDepartment of Chemical and Biomolecular Engineering University of Nebraska-Lincoln Lincoln Nebraska 68588 United StatesInstitute of Physical Chemistry Justus Liebig University 35392 Giessen GermanyDepartment of Chemical and Biomolecular Engineering University of Nebraska-Lincoln Lincoln Nebraska 68588 United StatesAbstract Strain engineering is an effective strategy in modulating activity of electrocatalysts, but the effect of strain on electrochemical stability of catalysts remains poorly understood. In this work, we combine ab initio thermodynamics and molecular dynamics simulations to examine the role of compressive and tensile strain in the interplay between activity and stability of metal oxides considering RuO 2 and IrO 2 as exemplary catalysts. We reveal that although compressive strain leads to improved activity via the adsorbate‐evolving mechanism of the oxygen evolution reaction, even small strains should substantially destabilize these catalysts promoting dissolution of transition metals. In contrast, our results show that the metal oxides requiring tensile strain to promote their catalytic activity may also benefit from enhanced stability. Importantly, we also find that the detrimental effect of strain on electrochemical stability of atomically flat surfaces could be even greater than that of surface defects.https://doi.org/10.1002/celc.202300659Lattice strainOxygen evolution reactionStabilityElectrocatalysisMetal oxide catalysts |
| spellingShingle | Payal Chaudhary Dr. Alexandra Zagalskaya Prof. Dr. Herbert Over Prof. Dr. Vitaly Alexandrov Strain‐Dependent Activity‐Stability Relations in RuO2 and IrO2 Oxygen Evolution Catalysts ChemElectroChem Lattice strain Oxygen evolution reaction Stability Electrocatalysis Metal oxide catalysts |
| title | Strain‐Dependent Activity‐Stability Relations in RuO2 and IrO2 Oxygen Evolution Catalysts |
| title_full | Strain‐Dependent Activity‐Stability Relations in RuO2 and IrO2 Oxygen Evolution Catalysts |
| title_fullStr | Strain‐Dependent Activity‐Stability Relations in RuO2 and IrO2 Oxygen Evolution Catalysts |
| title_full_unstemmed | Strain‐Dependent Activity‐Stability Relations in RuO2 and IrO2 Oxygen Evolution Catalysts |
| title_short | Strain‐Dependent Activity‐Stability Relations in RuO2 and IrO2 Oxygen Evolution Catalysts |
| title_sort | strain dependent activity stability relations in ruo2 and iro2 oxygen evolution catalysts |
| topic | Lattice strain Oxygen evolution reaction Stability Electrocatalysis Metal oxide catalysts |
| url | https://doi.org/10.1002/celc.202300659 |
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