Orbital stabilisation effect in Sb-based single-atom catalyst (IMAGE)
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Fig. 1. Theoretical Prediction and Structural Identification of SbNx Configuration. (a) Local coordination environment, (b) PDOS diagram of the enveloped SbN5 stereoconfiguration. (c) Schematic of Sb-p and O-2p orbital hybridisation. (d) Orbital interactions between the Sb centres and ligands. (e) Differential charge distributions and corresponding Bader charge values for SbN4 and SbN5 configuration. (f) TEM image and corresponding selected area electron diffraction, HRTEM image, (g) HAADF-STEM image and statistical analysis of the distance between Sb atoms, (h) EDX elemental mapping for SbAC-NC-5. (i) The SXAS spectra of N K-edge, (j) XANES spectra and white line inset, and (k) fitting EXAFS of Sb K-edge for SbAC-NC-5 and other samples.
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