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

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.

Cited by in corpus (6)

• Level alignment of a prototypical photocatalytic system: Methanol on TiO2(110)
• Quasiparticle level alignment for photocatalytic interfaces
• Comparing quasiparticle H${}_2$O level alignment on anatase and rutile TiO${}_2$
• Optical Absorption Spectra and Excitons of Dye-Substrate Interfaces: Catechol on TiO${}_2$(110)
• Quasiparticle interfacial level alignment of highly hybridized frontier levels: H${}_2$O on TiO${}_2$(110)
• Coverage Dependence of the Level Alignment for Methanol on TiO${}_2$(110)