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Investigation on Formation and Properties of the TiO2 Nanotubes and Nanotube Arrays by Density Functional Theory

Author: MengQiangQiang
Tutor: WangJianGuo
School: Zhejiang University of Technology
Course: Industrial Catalysis
Keywords: rutile TiO2 nanotubes arrays electronic structure H2O splitting DFT
CLC: TB383.1
Type: Master's thesis
Year: 2011
Downloads: 82
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Abstract


As an important wide-band gap versatile semiconductor, TiO2 has been widely applied in a lot of research fields. And the experiment study shows the dominant peaks of anatase and rutile nanotubes are （101） and （110）. Therefore, we investigated the TiO2 nanotubes constructed by wrapping rutile （110） sheet in this study. We proposed a general method for the formation of TiO2 nanotubes from the pristine or reconstructed single trilayer rutile TiO2 （110） thin sheets, which was similar to the formation of carbon nanotubes from a graphene sheet.It was found that the electronic properties of TiO2 nantubes depended on the chirality, coordination environment and so on. The structures, identified from the density functional theory calculations, could exist in single or mixed phases depending on the temperature from molecular dynamics simulation. The result is according with the geometry optimize. TiO2 nanotube arrays can be synthesized by several experimental procedures. Here we constructed the first theoretical model of the array. Based on the density functional theory calculations, the formation energy of theTiO2 nanotube array was nearly the same with that of rutile TiO2 （110） surface.The thermodynamic properties of H2O splitting on the TiO2 nanotube and nanotube arrays have been discussed using the density functional theory calculation sand Gibbs free energy diagrams. The over potential of H2O splitting is 0.51 and 1.0 eV on the outside and inside of nanotube and 1.13eV on the inside TiO2 nanotube of an array. Fuethermore, based on the thermodynamic point of view from the Gibbs free analysis, we can find that the rate-limiting step is to obtain the OH from the dissociation of the first H2O on both TiO2 nanotube and nanotube arrays.

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