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

14 June 2021, Version 3
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Cerium suboxide clusters are a recent catalyst class that has received interest for the generation of H2 from water. Using density functional theory calculations, this work examines the reaction of Ce2O clusters with H2O. It is shown that the reaction can proceed along both doublet and quartet pathways. In both cases, hydrogen formation is facilitated by intermediate structures featuring bridging hydride and hydroxide ligands. Interestingly, it is shown that metal d electrons facilitate the reduction of water. This work provides new understanding of this reaction and provides new insight into the reactivity of small lanthanide-based clusters with water.

Keywords

cerium oxide model surfaces
water splitting
density functional theory

Supplementary materials

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