A Density Functional Theory Investigation of the Reaction of Water with Ce2O-

Cerium suboxide clusters have been shown to react with water and produce H₂. Since reactions of metal oxides with water are of great importance in energy science, detailed study of this reaction can provide new key knowledge for future catalyst design. Using density function theory calculations, we identified and report details of the full reaction pathways for two spin-states of Ce₂O^– reacting with H₂O. This work provides a fundamental understanding of this reaction and new insights to the reactivity enhancements with water observed for cerium-doped surfaces.