The structure, energies and chemistry of step edges and the common intrinsic defects on surfaces of TiO2 anatase, were determined. TiO2 nanoparticles were of the anatase form and a considerable fraction of the reactivity of TiO2 nanoparticles comes from the steps. First principles calculations on anatase(101) confirmed the step formation energy of differently oriented step edges scaled with the surface energy of the extended facet. The reactivity of a step edge followed that of a corresponding flat surface and one of the step edges considered less reactive than the anatase surface itself. The scanning tunneling microscopy(STM) image highlighted the characteristic terrace-step structure of anatase. With the help of STM and first principles calculations of step formation energies, a detailed characterization of atomic steps on anatase TiO2(101) were obtained.
All Science Journal Classification (ASJC) codes
- Materials Science(all)
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering