Preparation of zirconium oxide powder using zirconium carboxylate precursors

Abstract

Zirconia was prepared at low temperatures (<450°C) using single several source precursors based on zirconium carboxylates where the R groups were systematically varied. The combination of density functional theory (DFT) calculations and extensive characterization of the precursors (i.e., X-ray diffraction, thermal gravimetric analysis, infrared spectroscopy, and scanning electron microscopy) indicated that the carboxylic acid complexes may link the zirconium metal with a cis bidentate configuration. Periodic DFT calculations were performed to examine the interaction between monoclinic ZrO2 and propanoic acid. Dissociative adsorption takes place through the cis bidentate structure with an adsorption energy of -1.43 eV. Calculated vibrational frequencies using the optimized structure are in good agreement with experimental findings.