Effect of 5d transition metals doping on the photocatalytic properties of rutile TiO 2
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2018
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© 2018 Elsevier B.V.
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Density functional theory (DFT) calculations were performed to address the effects of 5d transition metals (TM) doping on the electronic structure properties of rutile TiO2, using both the modified Becke-Johnson (mBJ) and on-site hybrid functional. The calculations show that there is a reduction of band gap in almost all the investigated cases, except when TiO2is doped with Ta. Some of the investigated systems (Re, W, Os, Ir) exhibit pronounced spin polarization, mainly arising from the TM atoms. In addition, a large increase of band gap is observed, when switching from a 24-atoms to 48-atoms supercell, while further enlarging the supercell size doesn't affect the band gap significantly. Among the investigated transition metals, Pt and Ir are the best candidates for improving the photocatalytic properties of rutile TiO2through substitutional doping.
Ključne reči:
first principles calculations / TiO2 / transition metals / photocatalysisIzvor:
Computational Materials Science, 2018, 151, 328-337Finansiranje / projekti:
- Nanostrukturni multifunkcionalni materijali i nanokompoziti (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45018)
DOI: 10.1016/j.commatsci.2018.05.022
ISSN: 0927-0256; 1879-0801
WoS: 000434465200036
Scopus: 2-s2.0-85047255139
URI
http://linkinghub.elsevier.com/retrieve/pii/S0927025618303306https://vinar.vin.bg.ac.rs/handle/123456789/7700
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Institucija/grupa
VinčaTY - JOUR AU - Belošević-Čavor, Jelena AU - Koteski, Vasil J. AU - Umićević, Ana AU - Ivanovski, Valentin N. PY - 2018 UR - http://linkinghub.elsevier.com/retrieve/pii/S0927025618303306 UR - https://vinar.vin.bg.ac.rs/handle/123456789/7700 AB - Density functional theory (DFT) calculations were performed to address the effects of 5d transition metals (TM) doping on the electronic structure properties of rutile TiO2, using both the modified Becke-Johnson (mBJ) and on-site hybrid functional. The calculations show that there is a reduction of band gap in almost all the investigated cases, except when TiO2is doped with Ta. Some of the investigated systems (Re, W, Os, Ir) exhibit pronounced spin polarization, mainly arising from the TM atoms. In addition, a large increase of band gap is observed, when switching from a 24-atoms to 48-atoms supercell, while further enlarging the supercell size doesn't affect the band gap significantly. Among the investigated transition metals, Pt and Ir are the best candidates for improving the photocatalytic properties of rutile TiO2through substitutional doping. T2 - Computational Materials Science T1 - Effect of 5d transition metals doping on the photocatalytic properties of rutile TiO 2 VL - 151 SP - 328 EP - 337 DO - 10.1016/j.commatsci.2018.05.022 ER -
@article{ author = "Belošević-Čavor, Jelena and Koteski, Vasil J. and Umićević, Ana and Ivanovski, Valentin N.", year = "2018", abstract = "Density functional theory (DFT) calculations were performed to address the effects of 5d transition metals (TM) doping on the electronic structure properties of rutile TiO2, using both the modified Becke-Johnson (mBJ) and on-site hybrid functional. The calculations show that there is a reduction of band gap in almost all the investigated cases, except when TiO2is doped with Ta. Some of the investigated systems (Re, W, Os, Ir) exhibit pronounced spin polarization, mainly arising from the TM atoms. In addition, a large increase of band gap is observed, when switching from a 24-atoms to 48-atoms supercell, while further enlarging the supercell size doesn't affect the band gap significantly. Among the investigated transition metals, Pt and Ir are the best candidates for improving the photocatalytic properties of rutile TiO2through substitutional doping.", journal = "Computational Materials Science", title = "Effect of 5d transition metals doping on the photocatalytic properties of rutile TiO 2", volume = "151", pages = "328-337", doi = "10.1016/j.commatsci.2018.05.022" }
Belošević-Čavor, J., Koteski, V. J., Umićević, A.,& Ivanovski, V. N.. (2018). Effect of 5d transition metals doping on the photocatalytic properties of rutile TiO 2. in Computational Materials Science, 151, 328-337. https://doi.org/10.1016/j.commatsci.2018.05.022
Belošević-Čavor J, Koteski VJ, Umićević A, Ivanovski VN. Effect of 5d transition metals doping on the photocatalytic properties of rutile TiO 2. in Computational Materials Science. 2018;151:328-337. doi:10.1016/j.commatsci.2018.05.022 .
Belošević-Čavor, Jelena, Koteski, Vasil J., Umićević, Ana, Ivanovski, Valentin N., "Effect of 5d transition metals doping on the photocatalytic properties of rutile TiO 2" in Computational Materials Science, 151 (2018):328-337, https://doi.org/10.1016/j.commatsci.2018.05.022 . .