Mowbray, Duncan1; Martinez, Jose Ignacio1; Vallejo, Federico Calle1; Rossmeisl, Jan3; Thygesen, Kristian Sommer4; Jacobsen, Karsten Wedel1; Nørskov, Jens Kehlet1
1 Department of Physics, Technical University of Denmark2 Theoretical Atomic-scale Physics, Department of Physics, Technical University of Denmark3 Center for Atomic-scale Materials Design, Center, Technical University of Denmark4 Center for Nanostructured Graphene, Center, Technical University of Denmark
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 perovskite 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 ≈ 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.
Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, 2011, Vol 115, Issue 5