Fig. 5: Analysis of bader charge and DOS. | Nature Communications

Fig. 5: Analysis of bader charge and DOS.

From: Concerted catalysis of single atom and nanocluster enhances bio-ethanol activation and dehydrogenation

Fig. 5

Structure representations of (a) NiSA/MTAC(004), (b) NNC/MTAC(004), and (c) NiSA-NC/MTAC(004) as well as their calculated bader charge and DOS of surface models. d The d-band centres of different nanostructured architectures on the surface of MTAC(004). The NiSA model with one Ni atom, the NiNC model with 12 Ni atoms, and the NiSA-NC model, which features one Ni atom adjacent to 12 Ni atoms.

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