Surface characterization of monoclinic ZrO2 .1. Morphology, FTIR spectral features, and computer modelling

Structure and morphology of ZrO2 samples calcined at increasing temperatures have been examined by X-ray diffraction (XRD) and high resolution transmission electron microscopy (HRTEM), and the crystal planes most favorably exposed have been identified. Fourier transform infra-red (FTIR) spectroscopy has been used to describe the surface hydrated layer of the various samples, in which are present two types of OH groups and undissociated coordinated water molecules, and to extrapolate the surface hydrated layer of an ideal 'perfect' monoclinic ZrO2 system. Most of the surface features determined experimentally can be reproduced and explained by computer simulation of a regular crystal of monoclinic ZrO2 cut along some of the crystal planes that were identified as most favorably exposed.