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

revised on 07.10.2020, 04:57 and posted on 07.10.2020, 07:30 by Hassan Harb, Hrant Hratchian
Cerium suboxide clusters have been shown to react with water to yield H2. Since reactions of metal oxides with water are of great fundamental and practical 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 complete reaction pathways for two spin-states of Ce2O reacting with H2O. Additionally, examining the molecular orbitals of initial and final cerium oxide clusters, we found that metal d electrons facilitate the reduction of water. This work provides new understanding of this reaction and insights to the reactivity enhancements for cerium-doped surfaces.


CAREER: Development of Efficient Spin Projection Models for Applications to Transition Metal Catalysis

Directorate for Mathematical & Physical Sciences

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MRI Acquisition: Multi-Environment Research Computer for Exploration and Discovery (MERCED) Cluster

Directorate for Computer & Information Science & Engineering

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Email Address of Submitting Author


University of California, Merced



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No Conflict of Interest

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