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

TL;DR

This paper analyzes the stability of various metal oxide nanostructures using DFT calculations, revealing semi-quantitative relationships between formation energies and bonding characteristics across different nanostructures and surfaces.

Contribution

It provides a systematic study of formation energies for multiple metal oxide nanostructures, highlighting predictive relationships based on bond breaking and electronic structure.

Findings

Formation energies correlate with broken metal-oxygen bonds.

Bonding band centers influence nanostructure stability.

Semi-quantitative models predict stability trends.

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.