Understanding the effects of Cr doping in rutile TiO₂ by DFT calculations and X-ray spectroscopy



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Vásquez, G. C. and Maestre Varea, David and Cremades Rodríguez, Ana Isabel and Ramírez Castellanos, Julio and Magnano, Elena and Nappini, Silvia and Karazhanov, Smagul Zh. (2018) Understanding the effects of Cr doping in rutile TiO₂ by DFT calculations and X-ray spectroscopy. Scientific reports, 8 . ISSN 2045-2322

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Official URL: http://dx.doi.org/10.1038/s41598-018-26728-3


The effects of Cr on local environment and electronic structure of rutile TiO₂ are studied combining theoretical and experimental approaches. Neutral and negatively charged substitutional Cr impurities Cr_(Ti)(0)* and Cr_(Ti)(-1)* as well as Cr-oxygen vacancy complex 2Cr_(Ti) + V₀ are studied by the density functional theory (DFT) within the generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) functional. Experimental results based on X-Ray absorption spectroscopy (XAS) and X-Ray photoelectron spectroscopy (XPS) performed on Cr doped TiO₂ at the Synchrotron facility were compared to the theoretical results. It is shown that the electrons of the oxygen vacancy tend to be localized at the t_(2g) states of the Cr ions in order to reach the stable oxidation state of Cr(3+)*. Effects of Cr on crystal field (CF) and structural distortions in the rutile TiO₂ cell were analyzed by the DFT calculations and XAS spectra revealing that the CF and tetragonal distortions in TiO₂ are very sensitive to the concentration of Cr.

Item Type:Article
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© Te Author(s) 2018.
Tis work was supported by MINECO/FEDER (Projects No. MAT 2015-65274-R and MAT2016- 81720-REDC), NILS Project (008-ABELCM-2013), Notur Project No. nn4608k, and HyMatSiRen No. project272806 from the Research Council of Norway.

Uncontrolled Keywords:Initio molecular-dynamics; Total-energy calculations; Augmented-wave method; Doped TiO₂; Titanium-dioxide; Band-gap; Photocatalytic properties; Basis-set; Transition; Metals
Subjects:Sciences > Physics > Materials
Sciences > Physics > Solid state physics
ID Code:48156
Deposited On:29 Jun 2018 15:30
Last Modified:03 Jul 2018 08:14

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