Abstract
We successfully synthesized ZrO2 using zirconium benzilate and examined its feasibility of the approach to use as a single source precursor at low temperatures (<450 degrees C). Our systematic characterization (i.e., X-ray diffraction, thermal gravimetric analysis, infrared spectroscopy, and scanning electron microscopy) showed that the benzilic acid complex coordinates to the zirconium metal with a cis bidentate configuration. Furthermore, it was found that tetragonal ZrO2 (t-ZrO2) was initially formed, and then, it was further transformed to monoclinic ZrO2 (m-ZrO2), depending on the calcination temperatures. In addition to experiment, molecular modeling using periodic density functional theory (DFT) calculations was carried out to understand the interaction between m-ZrO2 and benzilic acid. Dissociative adsorption occurs via the cis configuration (an adsorption energy: -1.42 eV), and computed vibrational frequencies are in good agreement with experimental results, supporting that the structural information and the reaction sequence proposed from experiment are valid. Overall,. this study demonstrates an alternative route of synthesizing ZrO2 at lower temperatures compared to the existing synthetic method.