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

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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.

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Journal: TechConnect Briefs
Volume: 1, Nanotechnology 2008: Materials, Fabrication, Particles, and Characterization – Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, Volume 1
Published: June 1, 2008
Pages: 755 - 757
Industry sector: Advanced Materials & Manufacturing
Topic: Nanoparticle Synthesis & Applications
ISBN: 978-1-4200-8503-7