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arXiv · 1002.4834

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

D. J. Mowbray·J. I. Martinez·F. Calle-Vallejo·J. Rossmeisl·K. S. Thygesen·K. W. Jacobsen·J. K. Norskov
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Abstract

The formation energies of nanostructures play an important role in determining their properties, including the catalytic activity. For the case of 15 different rutile and 8 different perovskite metal oxides, we find that the density functional theory (DFT) calculated formation energies of (2,2) nanorods, (3,3) nanotubes, and the (110) and (100) surfaces may be described semi-quantitatively by the fraction of metal--oxygen bonds broken and the bonding band centers in the bulk metal oxide.

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D. J. Mowbray, J. I. Martinez, F. Calle-Vallejo, J. Rossmeisl, K. S. Thygesen, K. W. Jacobsen, J. K. Norskov. 2010-02-25. Trends in Metal Oxide Stability for Nanorods, Nanotubes, and Surfaces. https://doi.org/10.1021/jp110489u

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