PNNL

Abstract

For nanostructured particles, the faceting planes and their terminating chemical species are two critical factors that govern the chemical behavior of the particle. The surface atomistic structure and termination of the Ti2O3 crystals were analyzed using atomic-scale aberration-corrected scanning transmission electron microscopy (STEM) combining with density functional theory (DFT) calculations. STEM imaging reveals that the Ti2O3 crystal are most often faceted along (001), (012), (-114) and (1-20) planes. DFT calculation indicates that the (012) surface with TiO-termination have the lowest cleavage energy and correspondingly the lowest surface energy, indicating that (012) will be the most stable and prevalent surfaces in Ti2O3 nanocrystals. These observations provide insights for exploring the interfacial process involving Ti2O3 nanoparticles.