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

Publication: Research - peer-reviewJournal article – Annual report year: 2011

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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
Publication date2011
Volume115
Issue5
Pages2244
ISSN1932-7447
DOIs
StatePublished
CitationsWeb of Science® Times Cited: 18
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