Rapid Modeling of the Local Structure of Metal Oxide Nanoparticles from PDF Data: A Case Study Using TiO₂ Nanoparticles

A detailed workflow is presented for applying attenuated crystal modeling (ACM) of atomic pair distribution functions from TiO2 nanoparticles to understand the structure and morphology of the nanoparticles. We use small-box modeling approaches with the diffpy-CMIsoftware program. The modeling reveals that all synthesis conditions yield nanoparticles with a majority bronze phase and a minority anatase phase, with the synthesis temperature affecting the proportion of impurity phase and the size of the nanoparticles. The fast, straightforward, and reliable workflow is widely applicable for modeling PDFs of most inorganic nanoparticles as long as hypothesized ACM models are available, providing a helpful guide for researchers to analyze the structure of nanoparticles from PDF data.