Fig. 3
From: Distinguishing faceted oxide nanocrystals with 17O solid-state NMR spectroscopy
The structure model and 17O NMR spectra of NO101-TiO2. a The structure model of the TiO2(134) vicinal surface for DFT calculations, which contains type-D steps and (101) planes. b The experimental 17O spin-echo NMR spectrum of the fully dried surface-selectively 17O-labeled NO101-TiO2 (black line) and the simulated spectra (colored lines and peaks) by using parameters obtained from DFT calculations. Water molecules are adsorbed in two orientations (OA and OB). The contributions of both adsorption orientations are also shown in b (dark yellow line for OB and blue line for OA). Other colored peaks denote the individual components of OA, which correspond to the oxygen atoms labeled with the same numbers in the structural model in a. The parameters adopted in the simulation are listed in Supplementary Table 16. Full views of the models with the two adsorption orientations are presented in Supplementary Figs. 25–26. Asterisks denote spinning sidebands, while ampersands denote sidebands that overlap with the signal of the adsorbed water
