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PreprintCC BYChemRxiv

The unifying Role of the “Oxo Wall” concept in Oxygen Evolution Catalysis

  • Xuepeng Zhong1,2
  • Chen Yie Thum1,2
  • Pierre Schröer1,2
  • Vivek Shastry Devalla3,4
  • Iryna Zenyuk3,4
  • Leyu Liu5,6
  • Radha Somaiya5,6
  • Sören Selve7,2
  • Xinyue Shi8,9
  • Na Xu8,9
  • Jiayi Li8,9
  • Hongfei Cheng8,9
11 more authors
  • Yin-Rui Lu10
  • Chih-Wen Pao10
  • Min-Hsin Yeh11,12,13
  • Chang-Yang Kuo10,14,15
  • Chien-Te Chen10
  • Wei-Hsiang Huang10,11,12
  • Jiwei Ma8,9
  • Zhenhua Zeng5,6
  • Zhiwei Hu16
  • Fabio Dionigi1,2
  • Peter Strasser1,2
16 affiliations
  1. 1Department of Chemistry
  2. 2Technical University Berlin
  3. 3Department of Chemical and Biomolecular Engineering, National Fuel Cell Research Center
  4. 4University of California Irvine
  5. 5Tarpo Department of Chemistry
  6. 6Purdue University
  7. 7Center for Electron Microscopy (ZELMI)
  8. 8Shanghai Key Laboratory of Development and Application of Metallic Materials for New Energy Vehicles, Institute of New Energy for Vehicles, School of Materials Science and Engineering
  9. 9Tongji University
  10. 10National Synchrotron Radiation Research Center, 101 Hsin-Ann Road, Hsinchu 300092, Taiwan
  11. 11Sustainable Electrochemical Energy Development (SEED) Center
  12. 12National Taiwan University of Science and Technology
  13. 13Department of Chemical Engineering
  14. 14Department of Electrophysics and Center for Emergent Functional Matter Science
  15. 15National Yang Ming Chiao Tung University
  16. 16Max Planck Institute for Chemical Physics of Solids, Nöthnitzer Strasse 40, 01187, Dresden, Germany
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Abstract

The rational design of catalytic active sites on the surface of solids enables efficient interfacial proton-electron transfer processes in the oxygen evolution reaction (OER) and is thus essential for high-performance water splitting on electrolyzer anodes. Popular examples of rational catalyst designs include the Sabatier principle associated with solid-state quantum-chemistry volcano-type reactivity predictions. The use of molecular unifying concepts to predict and rationalize the design of catalytic active OER sites on solid surfaces is rare. Here, we develop an a priori, chemically informed catalyst-design principle by transferring the oxo-wall concept of molecular coordination chemistry to bimetallic solid catalysts. The molecular “oxo wall” rule essentially states that tetragonal metal complexes with multi-bonded M=O ligands do not exist for metals to the right of group 8. We hypothesize that pairing metals located on opposite sides of the oxo wall creates complementary electronic functionality and leads to enhanced catalytic activity relative to combinations in which both metals lie on the same side. We show that this framework – although rooted in molecular ligand-field effects and developed and validated in coordination chemistry – is capable of predicting and rationalizing reactivity trends of solid-state mixed-metal layered double hydroxides OER catalysts. The very predictive character of the molecular “oxo wall” concept as to reactivity and stability of multiple-bond M-O cores makes it a unifying guiding principle for molecular and solid-state OER catalysis. We anticipate that the cross-disciplinary findings that bridge molecular chemistry and solid-state electrochemistry will help to better design of O 2 -based technologies with improved performance.

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Cite

BibTeXRIS
BibTeX
@misc{zhong2026unifying,
  title = {{The unifying Role of the “Oxo Wall” concept in Oxygen Evolution Catalysis}},
  author = {Xuepeng Zhong and Chen Yie Thum and Pierre Schröer and Vivek Shastry Devalla and Iryna Zenyuk and Leyu Liu and Radha Somaiya and Sören Selve and Xinyue Shi and Na Xu and Jiayi Li and Hongfei Cheng and Yin-Rui Lu and Chih-Wen Pao and Min-Hsin Yeh and Chang-Yang Kuo and Chien-Te Chen and Wei-Hsiang Huang and Jiwei Ma and Zhenhua Zeng and Zhiwei Hu and Fabio Dionigi and Peter Strasser},
  howpublished = {ChemRxiv},
  year = {2026},
  month = oct,
  doi = {10.26434/chemrxiv.15011039/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15011039/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - The unifying Role of the “Oxo Wall” concept in Oxygen Evolution Catalysis
AU  - Xuepeng Zhong
AU  - Chen Yie Thum
AU  - Pierre Schröer
AU  - Vivek Shastry Devalla
AU  - Iryna Zenyuk
AU  - Leyu Liu
AU  - Radha Somaiya
AU  - Sören Selve
AU  - Xinyue Shi
AU  - Na Xu
AU  - Jiayi Li
AU  - Hongfei Cheng
AU  - Yin-Rui Lu
AU  - Chih-Wen Pao
AU  - Min-Hsin Yeh
AU  - Chang-Yang Kuo
AU  - Chien-Te Chen
AU  - Wei-Hsiang Huang
AU  - Jiwei Ma
AU  - Zhenhua Zeng
AU  - Zhiwei Hu
AU  - Fabio Dionigi
AU  - Peter Strasser
PY  - 2026
DA  - 2026/10/26
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15011039/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15011039/v1
AB  - The rational design of catalytic active sites on the surface of solids enables efficient interfacial proton-electron transfer processes in the oxygen evolution reaction (OER) and is thus essential for high-performance water splitting on electrolyzer anodes. Popular examples of rational catalyst designs include the Sabatier principle associated with solid-state quantum-chemistry volcano-type reactivity predictions. The use of molecular unifying concepts to predict and rationalize the design of catalytic active OER sites on solid surfaces is rare. Here, we develop an a priori, chemically informed catalyst-design principle by transferring the oxo-wall concept of molecular coordination chemistry to bimetallic solid catalysts. The molecular “oxo wall” rule essentially states that tetragonal metal complexes with multi-bonded M=O ligands do not exist for metals to the right of group 8. We hypothesize that pairing metals located on opposite sides of the oxo wall creates complementary electronic functionality and leads to enhanced catalytic activity relative to combinations in which both metals lie on the same side. We show that this framework – although rooted in molecular ligand-field effects and developed and validated in coordination chemistry – is capable of predicting and rationalizing reactivity trends of solid-state mixed-metal layered double hydroxides OER catalysts. The very predictive character of the molecular “oxo wall” concept as to reactivity and stability of multiple-bond M-O cores makes it a unifying guiding principle for molecular and solid-state OER catalysis. We anticipate that the cross-disciplinary findings that bridge molecular chemistry and solid-state electrochemistry will help to better design of O 2 -based technologies with improved performance.
ER  -