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

Duncan Mowbray, Jose Ignacio Martinez, Federico Calle Vallejo, Jan Rossmeisl, Kristian Sommer Thygesen, Karsten Wedel Jacobsen, Jens Kehlet Nørskov

Research output: Contribution to journalJournal articleResearchpeer-review


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.
Original languageEnglish
JournalJournal of Physical Chemistry Part C: Nanomaterials and Interfaces
Issue number5
Pages (from-to)2244
Publication statusPublished - 2011


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