TY - JOUR
T1 - Trends in Metal Oxide Stability for Nanorods, Nanotubes, and Surfaces
AU - Mowbray, Duncan
AU - Martinez, Jose Ignacio
AU - Vallejo, Federico Calle
AU - Rossmeisl, Jan
AU - Thygesen, Kristian Sommer
AU - Jacobsen, Karsten Wedel
AU - Nørskov, Jens Kehlet
PY - 2011
Y1 - 2011
N2 - 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.
AB - 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.
U2 - 10.1021/jp110489u
DO - 10.1021/jp110489u
M3 - Journal article
SN - 1932-7447
VL - 115
SP - 2244
JO - Journal of Physical Chemistry Part C: Nanomaterials and Interfaces
JF - Journal of Physical Chemistry Part C: Nanomaterials and Interfaces
IS - 5
ER -