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

Journal Of Physical Chemistry C 115, 2244 - 2252 (2011)

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

D. J. Mowbray, J. I. Martínez, F. Calle-Vallejo, J. Rossmeisl, K. S. Thygesen, K. W. Jacobsen, J. K. Nørskov

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 use 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 are described semi-quantitatively (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.

Additional Information

Doi
http://dx.doi.org/10.1021/jp110489u
arxiv
http://arxiv.org/abs/1002.4834

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