Why RuO₂ is the Best Catalyst for Water Splitting: The Role of Magnetism in the Oxygen Evolution Reaction
Aybüke Gülkaya a
a Eindhoven University of Technology, Eindhoven, the Netherlands, Het Eeuwsel, 53, Eindhoven, Netherlands
Proceedings of MATSUS Fall 2025 Conference (MATSUSFall25)
D2 Theory and Modelling for Next-Generation Energy Materials - #TMEM
València, Spain, 2025 October 20th - 24th
Organizer: Shuxia Tao
Oral, Aybüke Gülkaya, presentation 196
Publication date: 21st July 2025

RuO is widely regarded as one of the most efficient catalysts for water splitting, particularly due to its ability to enhance the oxygen evolution reaction (OER)1. Gaining a deeper understanding of the underlying factors that contribute to its catalytic superiority is essential for advancing water-splitting technologies. This study explores the role of magnetic interactions in the OER at the RuO(110) surface using density functional theory (DFT). By modeling an antiferromagnetic RuO(110) surface, we examine how magnetism influences the electronic and adsorption behavior of both singlet and triplet O. Our results indicate that adsorbed oxygen adopts superoxo characteristics, with one unpaired electron, and transitions directly into a triplet state upon desorption. This ability of RuO to facilitate direct triplet O formation, bypassing the energy-intensive singlet-to-triplet transition2, likely underpins its superior catalytic performance in OER. These findings underscore the significance of magnetic effects in RuO’s catalytic efficiency and provide valuable insights for the design of more effective catalysts for water splitting applications.

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