Density Functional Theory Studies on Design Strategies for Oxygen Evolution Reaction Catalysts: Approaches Based on Noble and Non-Noble Metals
Hee Jung Kwon a, Minho Kim a
a Department of Applied Chemistry, Kyung Hee University, Yongin, Gyeonggi 17104, Korea.
Proceedings of MATSUS Spring 2026 Conference (MATSUSSpring26)
I4 Digital Discovery: From Energy Materials to Devices
Barcelona, Spain, 2026 March 23rd - 27th
Organizers: Shoichi Matsuda and Magda Titirici
Poster, Hee Jung Kwon, 862
Publication date: 15th December 2025

The oxygen evolution reaction (OER) in acidic media is favored for its high stability and proton conductivity, but its dependence on expensive noble metals such as Ru and Ir limits practical applications. To overcome this challenge, two catalyst design strategies were explored. First, for noble-metal-based catalysts, iridium-based systems were investigated across different particle sizes and the associated changes in electronic structure. Iridium oxide clusters demonstrated significantly higher mass-specific catalytic activity and enhanced durability compared to bulk IrO₂, indicating that tuning particle size and electronic structure effectively improves performance. Second, to develop cost-effective alternatives, cobalt spinel oxides composed of non-noble metals were doped with Pt to compensate for their relatively low activity. A linear correlation between the d-band center and catalytic activity enabled quantitative assessment of the doping effect, providing insights into the electronic origins of the enhanced catalytic performance. The optimal Pt doping ratio was identified through this approach. This work presents two promising strategies for efficient and stable acidic OER catalysts: (1) enhancing noble-metal catalysts by tuning particle size and iridium’s electronic structure, and (2) improving the activity and cost-effectiveness of non-noble cobalt spinel oxides via Pt doping supported by d-band center analysis.

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