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

Abstract

X-ray diffraction is used to characterize the crystalline composition of TiO₂-based materials, but to determine the percentage of amorphous phase by simple calculations and tools is not 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. The aim is 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 results obtained with the software HighScore Plus 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, has shown that the results of both methods are very similar, and the 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 in the 5-51 ​% range 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.