Trends in Metal Oxide Stability for Nanorods, Nanotubes, and Surfaces

The formation energies of nanostructures play an important role in determining their properties, including their catalytic activity. For the case of 15 different rutile and 8 different perovsldte metal oxides, we used density functional theory (DFT) to calculate the formation energies of (2,2) nanorods, (3,3) nanotubes, and the (110) and (100) surfaces. These formation energies can be described semiquantitatively (mean absolute error approximate to 0.12 eV) by the fraction of metal-oxygen bonds broken and the metal d-band and p-band centers in the bulk metal oxide.