Simulation of the Physicochemical Properties of Anatase TiO2 with Oxygen Vacancies and Doping of Different Elements for Photocatalysis Processes

Heraclio Heredia-Ureta; Ana E. Torres; Edilso F. Reguera; Carlos I. Aguirre-Vélez

doi:10.1007/978-3-030-96147-3_19

Simulation of the Physicochemical Properties of Anatase TiO₂ with Oxygen Vacancies and Doping of Different Elements for Photocatalysis Processes

Heraclio Heredia-Ureta, Ana E. Torres, Edilso F. Reguera, Carlos I. Aguirre-Vélez

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

Abstract

The photocatalytic activity of titanium dioxide in visible range is a great target in material science. In order to promote visible solar radiation absorption by this semiconductor, its structure needs to be modified. A theoretical study of TiO₂ anatase phase (TiO₂-a) has been studied under some modifications: oxygen vacancies (TiO₂-OV); oxygen vacancies mediated by atomic hydrogen (TiO₂-H); nitrogen doped (TiO₂-N); sulfur doped (TiO₂-S) and; fluorine doped (TiO₂-F). The results of band structures, density of states, band gap, conductivity and optical properties are analyzed for those different conditions.

Original language	English
Title of host publication	Trends in Artificial Intelligence and Computer Engineering - Proceedings of ICAETT 2021
Editors	Miguel Botto-Tobar, Omar S. Gómez, Raul Rosero Miranda, Angela Díaz Cadena, Sergio Montes León, Washington Luna-Encalada
Publisher	Springer Science and Business Media Deutschland GmbH
Pages	238-249
Number of pages	12
ISBN (Print)	9783030961466
DOIs	https://doi.org/10.1007/978-3-030-96147-3_19
State	Published - 2022
Externally published	Yes
Event	3rd International Conference on Advances in Emerging Trends and Technologies, ICAETT 2021 - Riobamba, Ecuador Duration: 10 Nov 2021 → 12 Nov 2021

Publication series

Name	Lecture Notes in Networks and Systems
Volume	407 LNNS
ISSN (Print)	2367-3370
ISSN (Electronic)	2367-3389

Conference

Conference	3rd International Conference on Advances in Emerging Trends and Technologies, ICAETT 2021
Country/Territory	Ecuador
City	Riobamba
Period	10/11/21 → 12/11/21

Keywords

Band gap engineering
Doped TiO
TiO with oxygen vacancies

Access to Document

10.1007/978-3-030-96147-3_19

Cite this

Heredia-Ureta, H., Torres, A. E., Reguera, E. F., & Aguirre-Vélez, C. I. (2022). Simulation of the Physicochemical Properties of Anatase TiO₂ with Oxygen Vacancies and Doping of Different Elements for Photocatalysis Processes. In M. Botto-Tobar, O. S. Gómez, R. Rosero Miranda, A. Díaz Cadena, S. Montes León, & W. Luna-Encalada (Eds.), Trends in Artificial Intelligence and Computer Engineering - Proceedings of ICAETT 2021 (pp. 238-249). (Lecture Notes in Networks and Systems; Vol. 407 LNNS). Springer Science and Business Media Deutschland GmbH. https://doi.org/10.1007/978-3-030-96147-3_19

Heredia-Ureta, Heraclio ; Torres, Ana E. ; Reguera, Edilso F. et al. / Simulation of the Physicochemical Properties of Anatase TiO₂ with Oxygen Vacancies and Doping of Different Elements for Photocatalysis Processes. Trends in Artificial Intelligence and Computer Engineering - Proceedings of ICAETT 2021. editor / Miguel Botto-Tobar ; Omar S. Gómez ; Raul Rosero Miranda ; Angela Díaz Cadena ; Sergio Montes León ; Washington Luna-Encalada. Springer Science and Business Media Deutschland GmbH, 2022. pp. 238-249 (Lecture Notes in Networks and Systems).

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abstract = "The photocatalytic activity of titanium dioxide in visible range is a great target in material science. In order to promote visible solar radiation absorption by this semiconductor, its structure needs to be modified. A theoretical study of TiO2 anatase phase (TiO2-a) has been studied under some modifications: oxygen vacancies (TiO2-OV); oxygen vacancies mediated by atomic hydrogen (TiO2-H); nitrogen doped (TiO2-N); sulfur doped (TiO2-S) and; fluorine doped (TiO2-F). The results of band structures, density of states, band gap, conductivity and optical properties are analyzed for those different conditions.",

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Heredia-Ureta, H, Torres, AE, Reguera, EF & Aguirre-Vélez, CI 2022, Simulation of the Physicochemical Properties of Anatase TiO₂ with Oxygen Vacancies and Doping of Different Elements for Photocatalysis Processes. in M Botto-Tobar, O S. Gómez, R Rosero Miranda, A Díaz Cadena, S Montes León & W Luna-Encalada (eds), Trends in Artificial Intelligence and Computer Engineering - Proceedings of ICAETT 2021. Lecture Notes in Networks and Systems, vol. 407 LNNS, Springer Science and Business Media Deutschland GmbH, pp. 238-249, 3rd International Conference on Advances in Emerging Trends and Technologies, ICAETT 2021, Riobamba, Ecuador, 10/11/21. https://doi.org/10.1007/978-3-030-96147-3_19

Simulation of the Physicochemical Properties of Anatase TiO₂ with Oxygen Vacancies and Doping of Different Elements for Photocatalysis Processes. / Heredia-Ureta, Heraclio; Torres, Ana E.; Reguera, Edilso F. et al.
Trends in Artificial Intelligence and Computer Engineering - Proceedings of ICAETT 2021. ed. / Miguel Botto-Tobar; Omar S. Gómez; Raul Rosero Miranda; Angela Díaz Cadena; Sergio Montes León; Washington Luna-Encalada. Springer Science and Business Media Deutschland GmbH, 2022. p. 238-249 (Lecture Notes in Networks and Systems; Vol. 407 LNNS).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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Heredia-Ureta H, Torres AE, Reguera EF, Aguirre-Vélez CI. Simulation of the Physicochemical Properties of Anatase TiO₂ with Oxygen Vacancies and Doping of Different Elements for Photocatalysis Processes. In Botto-Tobar M, S. Gómez O, Rosero Miranda R, Díaz Cadena A, Montes León S, Luna-Encalada W, editors, Trends in Artificial Intelligence and Computer Engineering - Proceedings of ICAETT 2021. Springer Science and Business Media Deutschland GmbH. 2022. p. 238-249. (Lecture Notes in Networks and Systems). doi: 10.1007/978-3-030-96147-3_19