Stability and Solvation of Key Intermediates of Oxygen Evolution on TiO2, RuO2, IrO2 (110) Surfaces: A Comparative DFT Study Article Swipe
Elisabetta Inico
,
Giovanni Di Liberto
,
Livia Giordano
·
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1002/cctc.202400813
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1002/cctc.202400813
Oxygen Evolution Reaction (OER) is a fundamental process, with gold standards like RuO 2 and IrO 2 . Recently, it was suggested that OER could go through unconventional intermediates, −O−H, −OO−H. −O−H is formed by the direct interaction of an adsorbed O species to a metal surface atom and a proton bound to a surface oxygen. Similarly, in −OO−H, an adsorbed −OO adduct interacts with a proton on a surface oxygen. This work compares the nature of key intermediates of OER on TiO 2 , RuO 2 , and IrO 2 (110) surfaces by Density Functional Theory (DFT) calculations and Ab‐Initio Molecular Dynamics (AIMD). We rationalized the nature, the relative stability trends in vacuum and the effect of water solvation of the species. −OO−H is preferred than −OOH. −OH is preferred than −O−H except for RuO 2 . We investigated the nature of the catalyst/water interfaces and the interaction of intermediates with water based on AIMD. On RuO 2 , −OH and −O−H display a different interaction with water. −OO−H is quite rigid on RuO 2 , while it is dynamic on IrO 2 as the proton is shared between −OO and a surface oxygen atom. This study provides insights on the role of solvation to the nature of OER intermediates, that may help future studies.
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Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1002/cctc.202400813
- OA Status
- hybrid
- Cited By
- 6
- References
- 82
- Related Works
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- OpenAlex ID
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All OpenAlex metadata
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https://openalex.org/W4400802784Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1002/cctc.202400813Digital Object Identifier
- Title
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Stability and Solvation of Key Intermediates of Oxygen Evolution on TiO2, RuO2, IrO2 (110) Surfaces: A Comparative DFT StudyWork title
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2024Year of publication
- Publication date
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2024-07-19Full publication date if available
- Authors
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Elisabetta Inico, Giovanni Di Liberto, Livia GiordanoList of authors in order
- Landing page
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https://doi.org/10.1002/cctc.202400813Publisher landing page
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YesWhether a free full text is available
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hybridOpen access status per OpenAlex
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https://doi.org/10.1002/cctc.202400813Direct OA link when available
- Concepts
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Solvation, Oxygen evolution, Oxygen, Chemistry, Key (lock), Density functional theory, Computational chemistry, Chemical physics, Molecule, Physical chemistry, Organic chemistry, Computer science, Electrochemistry, Electrode, Computer securityTop concepts (fields/topics) attached by OpenAlex
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6Total citation count in OpenAlex
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2025: 6Per-year citation counts (last 5 years)
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10Other works algorithmically related by OpenAlex
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