Nanotech 2008 Vol. 1
Nanotech 2008 Vol. 1
Nanotechnology 2008: Materials, Fabrication, Particles, and Characterization - Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, Volume 1

Nanoparticles & Applications Chapter 5

Computational and experimental studies of non-metal-terminated surfaces of anatase and rutile TiO2

Authors: H.G. Yang, C.H. Sun, S.Z. Qiao, J. Zhou, S.C. Smith, H.M. Cheng, G.Q. Lu

Affilation: University of Queensland, Australia

Pages: 755 - 757

Keywords: single crystal, reactive facets, surface energy, morphological control

The structures and free energies ( ) of low index surfaces of anatase and rutile TiO2 terminated by nonmetals (H, B, C, N, O, F, Si, P, S, Cl, Br, and I) have been studied with the frameworks of density functional theory. It is found that, (i) with respect to clean surfaces, F-terminated surfaces have negative for both anatase and rutile, suggesting that large TiO2 single crystal with exposure of these surfaces can be stable in the existence of fluorine; (ii) nonmetal-terminated surfaces show different relative stabilities from clean surfaces, indicating that specific surfaces (such as high reactive surfaces) are obtainable with use of different precursor and crystallographic controlling agents. Following the above prediction, single crystals of anatase with a large percentage of {001} facets have been successfully synthesized. The computational and experimental strategies present above are expected to be also applicable for the synthesis of other metal oxides.

ISBN: 978-1-4200-8503-7
Pages: 1,118
Hardcopy: $159.95

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