On the oxidation state of titanium in titanium dioxide

Abstract

The oxidation state of titanium in titanium dioxide is commonly assumed to be +4. This assumption is used ubiquitously to rationalize phenomena observed with TiO2. We present a comprehensive electronic structure investigation of Ti ions, TiO2 molecules and TiO2 bulk crystals, using different density functional theory and wave function-based approaches, which suggests a lower oxidation state (+3). Specifically, there is evidence of a significant remaining contribution from valence s and d electrons of Ti, including the presence of a nuclear cusp around the Ti core. The charge corresponding to valence s and d states of Ti amounts to 1 e. The commonly assumed picture may therefore have to be revised.

17 pages, 7 figures

References in corpus (2)

• A First-Principles Comparative Study of Lithium, Sodium, and Magnesium Storage in Pure and Gallium-Doped Germanium: Competition between Interstitial and Substitutional Sites
• Grown-in beryllium diffusion in indium gallium arsenide: An ab initio, continuum theory and kinetic Monte Carlo study

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