Rangel, Carmen Mireya

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orcid::0000-0001-7996-8142
  • Rangel, Carmen Mireya (3)
  • Rangel, Carmen (1)
Projects

Author's Bibliography

Origin of photocatalytic activity enhancement in Pd/Pt-deposited anatase N-TiO2-experimental insights and DFT study of the (001) surface

Batalović, Katarina; Radaković, Jana; Bundaleski, Nenad; Rakočević, Zlatko Lj.; Pašti, Igor A.; Skorodumova, Natalia V.; Rangel, Carmen Mireya

(2020)

TY  - JOUR
AU  - Batalović, Katarina
AU  - Radaković, Jana
AU  - Bundaleski, Nenad
AU  - Rakočević, Zlatko Lj.
AU  - Pašti, Igor A.
AU  - Skorodumova, Natalia V.
AU  - Rangel, Carmen Mireya
PY  - 2020
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9620
AB  - In pursuit of the ideal photocatalyst, cheap and stable semiconductor TiO2 is considered to be a good choice if one is able to reduce its band gap and decrease the recombination rate of charge carriers. The approach that offers such improvements for energy conversion applications is the modification of TiO2 with nitrogen and noble metals. However, the origin of these improvements and possibilities for further design of single-atom catalysts are not always straightforward. To shed light on the atomic-scale picture, we modeled the nitrogen-doped (001) anatase TiO2 surface as a support for palladium and platinum single-atom deposition. The thermodynamics of various synthesis routes for Pd/Pt deposition and nitrogen doping is considered based on density functional theory (DFT)-calculated energies, highlighting the effect of nitrogen doping on metal dimer formation and metal-support interaction. XPS analysis of the valence band of the modified TiO2 nanocrystals, and the calculated charge transfer and electronic structure of single-atom catalysts supported on the (001) anatase TiO2 surface provide an insight into modifications occurring in the valence zone of TiO2 due to nitrogen doping and Pd/Pt deposition at the surface. DFT results also show that substitutional nitrogen doping significantly increases metal-support interaction, while interstitial nitrogen doping promotes only Pt-support interaction. © the Owner Societies.
T2  - Physical Chemistry Chemical Physics
T1  - Origin of photocatalytic activity enhancement in Pd/Pt-deposited anatase N-TiO2-experimental insights and DFT study of the (001) surface
VL  - 22
IS  - 33
SP  - 18536
EP  - 18547
DO  - 10.1039/d0cp03186k
ER  - 
@article{
author = "Batalović, Katarina and Radaković, Jana and Bundaleski, Nenad and Rakočević, Zlatko Lj. and Pašti, Igor A. and Skorodumova, Natalia V. and Rangel, Carmen Mireya",
year = "2020",
abstract = "In pursuit of the ideal photocatalyst, cheap and stable semiconductor TiO2 is considered to be a good choice if one is able to reduce its band gap and decrease the recombination rate of charge carriers. The approach that offers such improvements for energy conversion applications is the modification of TiO2 with nitrogen and noble metals. However, the origin of these improvements and possibilities for further design of single-atom catalysts are not always straightforward. To shed light on the atomic-scale picture, we modeled the nitrogen-doped (001) anatase TiO2 surface as a support for palladium and platinum single-atom deposition. The thermodynamics of various synthesis routes for Pd/Pt deposition and nitrogen doping is considered based on density functional theory (DFT)-calculated energies, highlighting the effect of nitrogen doping on metal dimer formation and metal-support interaction. XPS analysis of the valence band of the modified TiO2 nanocrystals, and the calculated charge transfer and electronic structure of single-atom catalysts supported on the (001) anatase TiO2 surface provide an insight into modifications occurring in the valence zone of TiO2 due to nitrogen doping and Pd/Pt deposition at the surface. DFT results also show that substitutional nitrogen doping significantly increases metal-support interaction, while interstitial nitrogen doping promotes only Pt-support interaction. © the Owner Societies.",
journal = "Physical Chemistry Chemical Physics",
title = "Origin of photocatalytic activity enhancement in Pd/Pt-deposited anatase N-TiO2-experimental insights and DFT study of the (001) surface",
volume = "22",
number = "33",
pages = "18536-18547",
doi = "10.1039/d0cp03186k"
}
Batalović, K., Radaković, J., Bundaleski, N., Rakočević, Z. Lj., Pašti, I. A., Skorodumova, N. V.,& Rangel, C. M.. (2020). Origin of photocatalytic activity enhancement in Pd/Pt-deposited anatase N-TiO2-experimental insights and DFT study of the (001) surface. in Physical Chemistry Chemical Physics, 22(33), 18536-18547.
https://doi.org/10.1039/d0cp03186k
Batalović K, Radaković J, Bundaleski N, Rakočević ZL, Pašti IA, Skorodumova NV, Rangel CM. Origin of photocatalytic activity enhancement in Pd/Pt-deposited anatase N-TiO2-experimental insights and DFT study of the (001) surface. in Physical Chemistry Chemical Physics. 2020;22(33):18536-18547.
doi:10.1039/d0cp03186k .
Batalović, Katarina, Radaković, Jana, Bundaleski, Nenad, Rakočević, Zlatko Lj., Pašti, Igor A., Skorodumova, Natalia V., Rangel, Carmen Mireya, "Origin of photocatalytic activity enhancement in Pd/Pt-deposited anatase N-TiO2-experimental insights and DFT study of the (001) surface" in Physical Chemistry Chemical Physics, 22, no. 33 (2020):18536-18547,
https://doi.org/10.1039/d0cp03186k . .
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DFT study of TiO2 codoping for photocatalytical applications

Batalović, Katarina; Radaković, Jana; Rangel, Carmen; Pašti, Igor

(Belgrade : Vinča Institue of Nuclear Sciences, University of Belgrade : Hydrogen Economy Initiative Serbia, 2018)

TY  - CONF
AU  - Batalović, Katarina
AU  - Radaković, Jana
AU  - Rangel, Carmen
AU  - Pašti, Igor
PY  - 2018
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11249
UR  - https://books.google.rs/books?id=O25vDwAAQBAJ&lpg=PP1&hl=sr&pg=PP1#v=onepage&q&f=false
PB  - Belgrade : Vinča Institue of Nuclear Sciences, University of Belgrade : Hydrogen Economy Initiative Serbia
C3  - 3rd International Symposium on Materials for Energy Storage and Conversion : Program & Book of Abstracts
T1  - DFT study of TiO2 codoping for photocatalytical applications
SP  - 55
EP  - 55
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11249
ER  - 
@conference{
author = "Batalović, Katarina and Radaković, Jana and Rangel, Carmen and Pašti, Igor",
year = "2018",
publisher = "Belgrade : Vinča Institue of Nuclear Sciences, University of Belgrade : Hydrogen Economy Initiative Serbia",
journal = "3rd International Symposium on Materials for Energy Storage and Conversion : Program & Book of Abstracts",
title = "DFT study of TiO2 codoping for photocatalytical applications",
pages = "55-55",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11249"
}
Batalović, K., Radaković, J., Rangel, C.,& Pašti, I.. (2018). DFT study of TiO2 codoping for photocatalytical applications. in 3rd International Symposium on Materials for Energy Storage and Conversion : Program & Book of Abstracts
Belgrade : Vinča Institue of Nuclear Sciences, University of Belgrade : Hydrogen Economy Initiative Serbia., 55-55.
https://hdl.handle.net/21.15107/rcub_vinar_11249
Batalović K, Radaković J, Rangel C, Pašti I. DFT study of TiO2 codoping for photocatalytical applications. in 3rd International Symposium on Materials for Energy Storage and Conversion : Program & Book of Abstracts. 2018;:55-55.
https://hdl.handle.net/21.15107/rcub_vinar_11249 .
Batalović, Katarina, Radaković, Jana, Rangel, Carmen, Pašti, Igor, "DFT study of TiO2 codoping for photocatalytical applications" in 3rd International Symposium on Materials for Energy Storage and Conversion : Program & Book of Abstracts (2018):55-55,
https://hdl.handle.net/21.15107/rcub_vinar_11249 .

Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT study

Batalović, Katarina; Bundaleski, Nenad; Radaković, Jana; Abazović, Nadica; Mitrić, Miodrag; Silva, Raquel A.; Savić, Milijana; Belošević-Čavor, Jelena; Rakočević, Zlatko Lj.; Rangel, Carmen Mireya

(2017)

TY  - JOUR
AU  - Batalović, Katarina
AU  - Bundaleski, Nenad
AU  - Radaković, Jana
AU  - Abazović, Nadica
AU  - Mitrić, Miodrag
AU  - Silva, Raquel A.
AU  - Savić, Milijana
AU  - Belošević-Čavor, Jelena
AU  - Rakočević, Zlatko Lj.
AU  - Rangel, Carmen Mireya
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1456
AB  - Nitrogen-doped TiO2 (N-TiO2) is considered as one of the most promising materials for various photocatalytic applications, while noble metals Pd and Pt are known as good catalysts for hydrogen evolution. This work focuses on the determination of structural and electronic modifications of N-TiO2, achieved by noble metal deposition at the surface, as a starting indicator for potential applications. We focus on the properties of easily synthesized nanocrystalline nitrogen-doped anatase TiO2, modified by depositing small amounts of Pd (0.05 wt%) and Pt (0.10 wt%), aiming to demonstrate efficient enhancement of optical properties. The chemical states of dopants are studied in detail, using X-ray photoemission spectroscopy, to address the potential of N-TiO2 to act as a support for metallic nanoparticles. DFT calculations are used to resolve substitutional from interstitial nitrogen doping of anatase TiO2, as well as to study the combined effect of nitrogen doping and oxygen vacancy formation. Based on the binding energies calculated using Slaters transition state theory, dominant contribution to the N 1s binding energy at 399.8 eV is ascribed to interstitially doped nitrogen in anatase TiO2. Given that both structure and photocatalytic properties depend greatly on the synthesis procedure, this work contributes further to establishing correlation between the structure and optical properties of the noble metal modified N-TiO2 system.
T2  - Physical Chemistry Chemical Physics
T1  - Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT study
VL  - 19
IS  - 10
SP  - 7062
EP  - 7071
DO  - 10.1039/c7cp00188f
ER  - 
@article{
author = "Batalović, Katarina and Bundaleski, Nenad and Radaković, Jana and Abazović, Nadica and Mitrić, Miodrag and Silva, Raquel A. and Savić, Milijana and Belošević-Čavor, Jelena and Rakočević, Zlatko Lj. and Rangel, Carmen Mireya",
year = "2017",
abstract = "Nitrogen-doped TiO2 (N-TiO2) is considered as one of the most promising materials for various photocatalytic applications, while noble metals Pd and Pt are known as good catalysts for hydrogen evolution. This work focuses on the determination of structural and electronic modifications of N-TiO2, achieved by noble metal deposition at the surface, as a starting indicator for potential applications. We focus on the properties of easily synthesized nanocrystalline nitrogen-doped anatase TiO2, modified by depositing small amounts of Pd (0.05 wt%) and Pt (0.10 wt%), aiming to demonstrate efficient enhancement of optical properties. The chemical states of dopants are studied in detail, using X-ray photoemission spectroscopy, to address the potential of N-TiO2 to act as a support for metallic nanoparticles. DFT calculations are used to resolve substitutional from interstitial nitrogen doping of anatase TiO2, as well as to study the combined effect of nitrogen doping and oxygen vacancy formation. Based on the binding energies calculated using Slaters transition state theory, dominant contribution to the N 1s binding energy at 399.8 eV is ascribed to interstitially doped nitrogen in anatase TiO2. Given that both structure and photocatalytic properties depend greatly on the synthesis procedure, this work contributes further to establishing correlation between the structure and optical properties of the noble metal modified N-TiO2 system.",
journal = "Physical Chemistry Chemical Physics",
title = "Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT study",
volume = "19",
number = "10",
pages = "7062-7071",
doi = "10.1039/c7cp00188f"
}
Batalović, K., Bundaleski, N., Radaković, J., Abazović, N., Mitrić, M., Silva, R. A., Savić, M., Belošević-Čavor, J., Rakočević, Z. Lj.,& Rangel, C. M.. (2017). Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT study. in Physical Chemistry Chemical Physics, 19(10), 7062-7071.
https://doi.org/10.1039/c7cp00188f
Batalović K, Bundaleski N, Radaković J, Abazović N, Mitrić M, Silva RA, Savić M, Belošević-Čavor J, Rakočević ZL, Rangel CM. Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT study. in Physical Chemistry Chemical Physics. 2017;19(10):7062-7071.
doi:10.1039/c7cp00188f .
Batalović, Katarina, Bundaleski, Nenad, Radaković, Jana, Abazović, Nadica, Mitrić, Miodrag, Silva, Raquel A., Savić, Milijana, Belošević-Čavor, Jelena, Rakočević, Zlatko Lj., Rangel, Carmen Mireya, "Modification of N-doped TiO2 photocatalysts using noble metals (Pt, Pd) - a combined XPS and DFT study" in Physical Chemistry Chemical Physics, 19, no. 10 (2017):7062-7071,
https://doi.org/10.1039/c7cp00188f . .
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Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals - Ab initio study

Belošević-Čavor, Jelena; Batalović, Katarina; Koteski, Vasil J.; Radaković, Jana; Rangel, Carmen Mireya

(2015)

TY  - JOUR
AU  - Belošević-Čavor, Jelena
AU  - Batalović, Katarina
AU  - Koteski, Vasil J.
AU  - Radaković, Jana
AU  - Rangel, Carmen Mireya
PY  - 2015
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/676
AB  - Substitutional N to O and M to Ti (M = Pt, V, Sb) codoped rutile TiO2 was investigated using density functional theory (OFT) based calculations with both standard and hybrid exchange-correlation functionals. The band gaps calculated using generalized gradient approximation (GGA) exhibited narrowing compared to the pure rutile TiO2 in all the investigated cases. In contrast, the results obtained with hybrid exchange-correlation functional showed that there was no band gap narrowing, but doping induced localized states within the band gap just above the valence band, as well as below the conduction band for Pt doped TiO2. The presence of broad intermediate states (IS) in the band gap could enhance visible light absorption through a two step optical transition from the valence to the conduction band via the IS and at the same time lower recombination of the photo-generated charges. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
T2  - International Journal of Hydrogen Energy
T1  - Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals - Ab initio study
VL  - 40
IS  - 31
SP  - 9696
EP  - 9703
DO  - 10.1016/j.ijhydene.2015.06.001
ER  - 
@article{
author = "Belošević-Čavor, Jelena and Batalović, Katarina and Koteski, Vasil J. and Radaković, Jana and Rangel, Carmen Mireya",
year = "2015",
abstract = "Substitutional N to O and M to Ti (M = Pt, V, Sb) codoped rutile TiO2 was investigated using density functional theory (OFT) based calculations with both standard and hybrid exchange-correlation functionals. The band gaps calculated using generalized gradient approximation (GGA) exhibited narrowing compared to the pure rutile TiO2 in all the investigated cases. In contrast, the results obtained with hybrid exchange-correlation functional showed that there was no band gap narrowing, but doping induced localized states within the band gap just above the valence band, as well as below the conduction band for Pt doped TiO2. The presence of broad intermediate states (IS) in the band gap could enhance visible light absorption through a two step optical transition from the valence to the conduction band via the IS and at the same time lower recombination of the photo-generated charges. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.",
journal = "International Journal of Hydrogen Energy",
title = "Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals - Ab initio study",
volume = "40",
number = "31",
pages = "9696-9703",
doi = "10.1016/j.ijhydene.2015.06.001"
}
Belošević-Čavor, J., Batalović, K., Koteski, V. J., Radaković, J.,& Rangel, C. M.. (2015). Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals - Ab initio study. in International Journal of Hydrogen Energy, 40(31), 9696-9703.
https://doi.org/10.1016/j.ijhydene.2015.06.001
Belošević-Čavor J, Batalović K, Koteski VJ, Radaković J, Rangel CM. Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals - Ab initio study. in International Journal of Hydrogen Energy. 2015;40(31):9696-9703.
doi:10.1016/j.ijhydene.2015.06.001 .
Belošević-Čavor, Jelena, Batalović, Katarina, Koteski, Vasil J., Radaković, Jana, Rangel, Carmen Mireya, "Enhancing photocatalytic properties of rutile TiO2 by codoping with N and metals - Ab initio study" in International Journal of Hydrogen Energy, 40, no. 31 (2015):9696-9703,
https://doi.org/10.1016/j.ijhydene.2015.06.001 . .
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