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

Abstract 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 CrTi 0 and CrTi 1− as well as Cr-oxygen vacancy complex 2CrTi + VO are studied by the den...

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Autores principales:	G. Cristian Vásquez, David Maestre, Ana Cremades, Julio Ramírez-Castellanos, Elena Magnano, Silvia Nappini, Smagul Zh. Karazhanov
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2018
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/d3de0dcd1d314bc791a3f9a507beeab2
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spelling	oai:doaj.org-article:d3de0dcd1d314bc791a3f9a507beeab22021-12-02T15:08:13ZUnderstanding the effects of Cr doping in rutile TiO2 by DFT calculations and X-ray spectroscopy10.1038/s41598-018-26728-32045-2322https://doaj.org/article/d3de0dcd1d314bc791a3f9a507beeab22018-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-018-26728-3https://doaj.org/toc/2045-2322Abstract 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 CrTi 0 and CrTi 1− as well as Cr-oxygen vacancy complex 2CrTi + VO 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 Cr3+. 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.G. Cristian VásquezDavid MaestreAna CremadesJulio Ramírez-CastellanosElena MagnanoSilvia NappiniSmagul Zh. KarazhanovNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 8, Iss 1, Pp 1-12 (2018)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q G. Cristian Vásquez David Maestre Ana Cremades Julio Ramírez-Castellanos Elena Magnano Silvia Nappini Smagul Zh. Karazhanov Understanding the effects of Cr doping in rutile TiO2 by DFT calculations and X-ray spectroscopy
description	Abstract 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 CrTi 0 and CrTi 1− as well as Cr-oxygen vacancy complex 2CrTi + VO 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 Cr3+. 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.
format	article
author	G. Cristian Vásquez David Maestre Ana Cremades Julio Ramírez-Castellanos Elena Magnano Silvia Nappini Smagul Zh. Karazhanov
author_facet	G. Cristian Vásquez David Maestre Ana Cremades Julio Ramírez-Castellanos Elena Magnano Silvia Nappini Smagul Zh. Karazhanov
author_sort	G. Cristian Vásquez
title	Understanding the effects of Cr doping in rutile TiO2 by DFT calculations and X-ray spectroscopy
title_short	Understanding the effects of Cr doping in rutile TiO2 by DFT calculations and X-ray spectroscopy
title_full	Understanding the effects of Cr doping in rutile TiO2 by DFT calculations and X-ray spectroscopy
title_fullStr	Understanding the effects of Cr doping in rutile TiO2 by DFT calculations and X-ray spectroscopy
title_full_unstemmed	Understanding the effects of Cr doping in rutile TiO2 by DFT calculations and X-ray spectroscopy
title_sort	understanding the effects of cr doping in rutile tio2 by dft calculations and x-ray spectroscopy
publisher	Nature Portfolio
publishDate	2018
url	https://doaj.org/article/d3de0dcd1d314bc791a3f9a507beeab2
work_keys_str_mv	AT gcristianvasquez understandingtheeffectsofcrdopinginrutiletio2bydftcalculationsandxrayspectroscopy AT davidmaestre understandingtheeffectsofcrdopinginrutiletio2bydftcalculationsandxrayspectroscopy AT anacremades understandingtheeffectsofcrdopinginrutiletio2bydftcalculationsandxrayspectroscopy AT julioramirezcastellanos understandingtheeffectsofcrdopinginrutiletio2bydftcalculationsandxrayspectroscopy AT elenamagnano understandingtheeffectsofcrdopinginrutiletio2bydftcalculationsandxrayspectroscopy AT silvianappini understandingtheeffectsofcrdopinginrutiletio2bydftcalculationsandxrayspectroscopy AT smagulzhkarazhanov understandingtheeffectsofcrdopinginrutiletio2bydftcalculationsandxrayspectroscopy
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Understanding the effects of Cr doping in rutile TiO2 by DFT calculations and X-ray spectroscopy

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