Fig. 2: Adsorption energies for ground and accessible excited states of the investigated CeO2(100)-based transition metal (TM) SACs. | npj Computational Materials

Fig. 2: Adsorption energies for ground and accessible excited states of the investigated CeO2(100)-based transition metal (TM) SACs.

From: Data-driven models for ground and excited states for Single Atoms on Ceria

Fig. 2

The individual values were obtained via: EAds = Etotal − E2O surface − Ebulk metal. Each TM is represented by one panel. The different coordination environments (illustrated in the bottom row) are separated horizontally within each panel. Metal oxidation states, mOS, are annotated above/below the respective energy distributions.

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