Table of Contents
Advances in Physical Chemistry
Volume 2014, Article ID 429751, 8 pages
http://dx.doi.org/10.1155/2014/429751
Research Article

Preparation of Zirconium Oxide Powder Using Zirconium Carboxylate Precursors

1SABIC Technology Center, Riyadh 11551, Saudi Arabia
2Chemistry Department, Oklahoma State University, Stillwater, OK 74078, USA

Received 14 September 2014; Accepted 3 December 2014; Published 31 December 2014

Academic Editor: Dennis Salahub

Copyright © 2014 Mohammed H. Al-Hazmi et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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.