Fig. 5
From: Polar surface structure of oxide nanocrystals revealed with solid-state NMR spectroscopy
17O NMR spectrum, calculated 17O NMR shifts and the structure model of ceria NCs-H217O. a 17O Solid-State NMR spectra of ceria NCs-H217O (shown in Fig. 1). b The summarized 17O NMR shifts (δCGs) predicted for the CeO4-t model with three H2O molecules dissociatively adsorbed on each surface unit (M3). c The hydrated CeO4-t model used in the DFT calculations with calculated NMR shifts (δCGs) for oxygen ions and the layer number shown on the right. Red, off-white, and white balls represent bulk oxygen, cerium, and hydrogen ions, respectively. Surface oxygen ions with different shifts are shown in different colors. The calculated 17O NMR parameters for each oxygen ion are shown in Supplementary Table 13.
