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You are watching: Oxidation number for ti in tio2

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Download PDF Abstract: The oxidation state that titanium in titanium dioxide is typically assumed to be+4. This presumption is offered ubiquitously come rationalize phenomena it was observed withTiO2. We current a comprehensive electronic structure investigation of Ti ions,TiO2 molecules and also TiO2 mass crystals, utilizing different density functionaltheory and also wave function-based approaches, which suggests a reduced oxidationstate (+3). Specifically, there is evidence of a far-reaching remainingcontribution from valence s and d electron of Ti, including the presence of anuclear cusp about the Ti core. The charge matching to valence s and also dstates the Ti amounts to 1 e. The typically assumed photo may therefore have tobe revised.
Comments: 17 pages, 7 figures
Subjects: materials Science (cond-mat.mtrl-sci)
Journalreference: J. Phys. Chem. Lett., 2017, 8, pp 1593-1598
DOI: 10.1021/acs.jpclett.7b00313
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