Use of the Highscore Plus software for an easy and complete quantification of the anatase, brookite, rutile, and amorphous phase content in TiO2

X-ray diffraction is usually used to characterize TiO2-based materials, but to determine the percentage of amorphous phase by simple calculations and tools is not so straightforward. The present study analyzes the use of the software Highscore Plus to perform a complete structural characterization of a large set of TiO2-materials, commercial and prepared in our laboratory by sol-gel and hydrothermal methodologies, to evaluate not only the crystalline phases content, but also the amorphous phase content. CaF2 is used as a reference material, and its crystallinity is assumed to be 100%. The comparison of the obtained results with those of the method developed in our research group by Cano-Casanova et al., based on the deconvolution of the XRD peaks of anatase, brookite, and rutile, have shown that the results of both methods are very similar, and Highscore Plus software can definitively be used for an easy determination of the amorphous phase content in titanium dioxide, even for materials with the three crystalline phases, rather overlapping peaks, and/or with a high amorphous phase content, which cannot be easily characterized by the method by Cano-Casanova el al. Thus, amorphous phase contents ranging from 5-51% are obtained with the Highscore Plus method, in contrast with 8-47% for the previously developed methodology. Our study has also highlighted the possibility of using the BET surface area of TiO2-based materials for an easy estimation of the percentage of amorphous phase.

This work was supported by the following research projects: PID2021–123079OBI00 (project funded by MICINN/AEI/10.13039/501100011033 and by ERDF A way of making Europe (European Union)), CIPROM/2021/070 (Generalitat Valenciana) and VIGROB-136 (University of Alicante).