Fig. 1: 1H NMR spectra of ZnO nanorods and the structure models of ZnO used in the DFT calculations.
From: Active bridging hydride species in ZnO nanorods originated from hydroxyl and oxygen vacancy
a 1H NMR spectra of ZnO nanorods after being heated at different temperatures under vacuum. An optimized recycle delay of 5 s was used, while 64 acquisitions were collected for all spectra. b 1H-17O TRAPDOR NMR spectra of ZnO-RT-vac. 17O irradiation time: 0.2 ms; MAS rate: 5 kHz; recycle delay: 2 s; 17O irradiation radio frequency (RF) field strength: 64 kHz. The difference spectrum is obtained by subtracting the double resonance spectrum from the control spectrum. Asterisks denotes spinning sidebands. c The structure models of ZnO nanorods used for DFT calculations. Top: the optimized ZnO(10\(\bar{1}\)0) surface with a monolayer of water molecules (1 ML) in which half of the water molecules are dissociatively adsorbed while the other half molecularly adsorbed (model M1D1); bottom: ZnO(10\(\bar{1}\)0) surface with 1 ML water molecules in which all of the water molecules are molecularly adsorbed (model M2, also see Supplementary Fig. S6 for the structure). Gray and white spheres represent Zn and H atoms, red and blue spheres represent O atoms.
