Proceedings of MATSUS Fall 2025 Conference (MATSUSFall25)
DOI: https://doi.org/10.29363/nanoge.matsusfall.2025.196
Publication date: 21st July 2025
RuO₂ 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 RuO₂(110) surface using density functional theory (DFT). By modeling an antiferromagnetic RuO₂(110) surface, we examine how magnetism influences the electronic and adsorption behavior of both singlet and triplet O₂. 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 RuO₂ to facilitate direct triplet O₂ 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 RuO₂’s catalytic efficiency and provide valuable insights for the design of more effective catalysts for water splitting applications.
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