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- W4226128673 startingPage "113603" @default.
- W4226128673 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." @default.
- W4226128673 created "2022-05-05" @default.
- W4226128673 creator A5058042607 @default.
- W4226128673 creator A5082427922 @default.
- W4226128673 date "2022-03-01" @default.
- W4226128673 modified "2023-10-11" @default.
- W4226128673 title "A density functional theory investigation of the reaction of water with Ce2O−" @default.
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- W4226128673 doi "https://doi.org/10.1016/j.comptc.2022.113603" @default.
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