Related Experiment Video
Updated: Mar 5, 2026
08:44
Synthesis and Reaction Chemistry of Nanosize Monosodium Titanate
Published on: February 23, 2016
9.3K
On the Charge State of Titanium in Titanium Dioxide
1Department of Mechanical Engineering, National University of Singapore , 9 Engineering Drive 1, Singapore 117576, Singapore.
The Journal of Physical Chemistry Letters
|March 23, 2017
Summary
The oxidation state of titanium in titanium dioxide (TiO2) is commonly believed to be +4. However, this study reveals compelling evidence suggesting the actual charge state of titanium is +3, challenging established scientific understanding.
Area of Science:
- Materials Science
- Quantum Chemistry
- Solid-State Physics
Background:
- The prevailing assumption of a +4 oxidation state for titanium in titanium dioxide (TiO2) is based on ionic approximations.
- This widely accepted model is used to explain various phenomena associated with TiO2, implying a stable +4 charge state for the titanium center.
Purpose of the Study:
- To conduct a thorough electronic structure investigation of titanium ions, TiO2 molecules, and bulk TiO2 crystals.
- To re-evaluate the commonly assigned oxidation state of titanium in TiO2 using advanced computational methods.
Main Methods:
- Utilized various density functional theory (DFT) approaches.
- Employed wave function-based computational methods for electronic structure calculations.
Main Results:
- The electronic structure analysis indicates a +3 charge state for titanium in TiO2.
- Significant contributions from titanium's valence s and d electrons were observed, including a nuclear cusp around the Ti core.
- A charge of approximately 1 electron was quantified for the valence s and d states of titanium.
Conclusions:
- The findings challenge the ubiquitous assignment of a +4 oxidation state to titanium in TiO2.
- The presence of residual valence electrons suggests a potential for further oxidation of titanium in TiO2 compounds.
- This research necessitates a revision of the fundamental understanding of titanium's electronic configuration in titanium dioxide.
Related Concept Videos
02:58Properties of Transition Metals
30.4K
Transition metals are defined as those elements that have partially filled d orbitals. As shown in Figure 1, the d-block elements in groups 3–12 are transition elements. The f-block elements, also called inner transition metals (the lanthanides and actinides), also meet this criterion because the d orbital is partially occupied before the f orbitals.
30.4K
02:52Chemical Formulas
63.2K
A chemical formula presents information about the proportions of atoms constituting a particular chemical compound or molecule, mainly using symbols of elements and numbers. At times other symbols, such as dashes, parentheses, brackets, commas, plus, and minus signs, are also used. A chemical formula can be one of three types – molecular, empirical, and structural.
63.2K
03:14Oxidation Numbers
43.8K
In redox reactions, the transfer of electrons occurs between reacting species. Electron transfer is described by a hypothetical number called the oxidation number (or oxidation state). It represents the effective charge of an atom or element, which is assigned using a set of rules.
43.8K
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
49.2K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
49.2K