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Peer-reviewedCC BY 4.0Advanced Science

Surface Coordination‐Dependent Oxygen Evolution Pathways in Rutile IrO2

  • Gahee Noh1,2
  • Seong‐Sik Kim1
  • Hyungwoo Lee3
  • Jaejin Hwang4
  • Michael Patton5
  • Owen Ericksen5
  • Tae Gyu Yun6
  • Seung‐Hyun Heo1
  • Suho Lee7
  • Yurim Hong8
  • In Su Lee8
  • Daesu Lee7
5 more authors
  • Chang‐Beom Eom5
  • Jaekwang Lee4
  • Minseok Choi3,9
  • Sung‐Yoon Chung6
  • Si‐Young Choi1,10,11
11 affiliations
  1. 1Department of Materials Science and Engineering Pohang University of Science and Technology (POSTECH) Pohang Republic of Korea
  2. 2Analysis Science & Engineering Team Samsung Electronics Hwaseong Republic of Korea
  3. 3Department of Physics Inha University Incheon Republic of Korea
  4. 4Department of Physics Pusan National University Busan Republic of Korea
  5. 5Department of Materials Science and Engineering University of Wisconsin‐Madison Madison USA
  6. 6Department of Materials Science and Engineering Korea Advanced Institute of Science and Technology (KAIST) Daejeon Republic of Korea
  7. 7Department of Physics Pohang University of Science and Technology (POSTECH) Pohang Republic of Korea
  8. 8Department of Chemistry Pohang University of Science and Technology (POSTECH) Pohang Republic of Korea
  9. 9Physics Research Institute Inha University Incheon Republic of Korea
  10. 10Center for Van der Waals Quantum Solids Institute for Basic Science (IBS) Pohang Republic of Korea
  11. 11Department of Semiconductor Engineering Pohang University of Science and Technology (POSTECH) Pohang Republic of Korea
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Abstract

Rutile iridium dioxide (IrO2) is renowned as an effective catalyst for the oxygen evolution reaction (OER), yet how its atomic structure governs orientation‐dependent activity remains unclear. Here, we investigate epitaxial rutile IrO2 thin films with crystallographically well‐defined (110), (101), and (001) orientations and show that their OER activity follows the order: (110) > (101) > (001). Atomic‐resolution scanning transmission electron microscopy (STEM) analysis identifies distinct surface terminations and Ir‐O coordination motifs that differ from commonly assumed idealized surface models. Experimentally informed electronic‐structure calculations reveal that the (110) and (101) surfaces exhibit enhanced O 2p states near the Fermi level, favoring oxygen‐involved charge transfer, whereas the (001) surface shows a more Ir‐centered electronic character. Reaction‐barrier calculations further indicate an energetic preference for the quadruple oxygen coupling mechanism (QOCM) on the (110) and (101) surfaces, whereas the (001) surface is more consistent with an Ir‐centered adsorbate evolution mechanism (AEM)‐like pathway. These results establish surface coordination as a key descriptor linking atomic termination, electronic structure, reaction pathway, and OER activity, providing a basis for designing high‐performance IrO2 catalysts through surface‐structure engineering.

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Cite

BibTeXRIS
BibTeX
@article{noh2026surface,
  title = {{Surface Coordination‐Dependent Oxygen Evolution Pathways in Rutile IrO2}},
  author = {Gahee Noh and Seong‐Sik Kim and Hyungwoo Lee and Jaejin Hwang and Michael Patton and Owen Ericksen and Tae Gyu Yun and Seung‐Hyun Heo and Suho Lee and Yurim Hong and In Su Lee and Daesu Lee and Chang‐Beom Eom and Jaekwang Lee and Minseok Choi and Sung‐Yoon Chung and Si‐Young Choi},
  journal = {Advanced Science},
  year = {2026},
  month = nov,
  doi = {10.1002/advs.78589},
  url = {https://doi.org/10.1002/advs.78589},
  note = {CC BY 4.0},
}
RIS
TY  - JOUR
TI  - Surface Coordination‐Dependent Oxygen Evolution Pathways in Rutile IrO2
AU  - Gahee Noh
AU  - Seong‐Sik Kim
AU  - Hyungwoo Lee
AU  - Jaejin Hwang
AU  - Michael Patton
AU  - Owen Ericksen
AU  - Tae Gyu Yun
AU  - Seung‐Hyun Heo
AU  - Suho Lee
AU  - Yurim Hong
AU  - In Su Lee
AU  - Daesu Lee
AU  - Chang‐Beom Eom
AU  - Jaekwang Lee
AU  - Minseok Choi
AU  - Sung‐Yoon Chung
AU  - Si‐Young Choi
PY  - 2026
DA  - 2026/11/05
JO  - Advanced Science
DO  - 10.1002/advs.78589
UR  - https://doi.org/10.1002/advs.78589
AB  - Rutile iridium dioxide (IrO2) is renowned as an effective catalyst for the oxygen evolution reaction (OER), yet how its atomic structure governs orientation‐dependent activity remains unclear. Here, we investigate epitaxial rutile IrO2 thin films with crystallographically well‐defined (110), (101), and (001) orientations and show that their OER activity follows the order: (110) > (101) > (001). Atomic‐resolution scanning transmission electron microscopy (STEM) analysis identifies distinct surface terminations and Ir‐O coordination motifs that differ from commonly assumed idealized surface models. Experimentally informed electronic‐structure calculations reveal that the (110) and (101) surfaces exhibit enhanced O 2p states near the Fermi level, favoring oxygen‐involved charge transfer, whereas the (001) surface shows a more Ir‐centered electronic character. Reaction‐barrier calculations further indicate an energetic preference for the quadruple oxygen coupling mechanism (QOCM) on the (110) and (101) surfaces, whereas the (001) surface is more consistent with an Ir‐centered adsorbate evolution mechanism (AEM)‐like pathway. These results establish surface coordination as a key descriptor linking atomic termination, electronic structure, reaction pathway, and OER activity, providing a basis for designing high‐performance IrO2 catalysts through surface‐structure engineering.
SN  - 2198-3844
ER  -