In Silico Guided Design of Metal/Semiconductor Photocatalysts: A Case of Cu-Modified TiO2 for Ciprofloxacin Degradation
Аутори
Kovačević, MarijaŽivković, Sanja
Ognjanović, Miloš
Momčilović, Miloš
Relić, Dubravka
Vasić Anićijević, Dragana
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
(1) Background: An increasing use of pharmaceutics imposes a need for the permanent development of efficient strategies, including the tailoring of highly specific new materials for their removal from the environment. Photocatalytic degradation has been the subject of increasing interest of the researchers in the field. (2) Methods: This paper is focused on the investigation of the possibility to deposit a thin metal layer on a TiO2 surface and study its photocatalytic performance for the degradation of ciprofloxacin using a combination of theoretical and experimental methods. (3) Results: Based on the extensive DFT screening of 24 d-metals’ adhesion on TiO2, Cu was selected for further work, due to the satisfactory expected stability and good availability. The (Cu)TiO2 was successfully synthesized and characterized with XRD, SEM+EDS and UV-Vis spectrophotometry. The uniformly distributed copper on the TiO2 surface corresponds to the binding on high-affinity oxygen-rich sites, as propo...sed with DFT calculations. The photocatalytic degradation rate of ciprofloxacin was improved by about a factor of 1.5 compared to the bare non-modified TiO2. (4) Conclusions: The observed result was ascribed to the ability of adsorbed Cu to impede the agglomeration of TiO2 and increase the active catalytic area, and bandgap narrowing predicted with DFT calculations.
Кључне речи:
DFT calculations / photocatalysis / ciprofloxacin / rutile TiO2 / degradation kineticsИзвор:
Materials, 2023, 16, 16, 5708-Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200017 (Универзитет у Београду, Институт за нуклеарне науке Винча, Београд-Винча) (RS-MESTD-inst-2020-200017)
Институција/група
VinčaTY - JOUR AU - Kovačević, Marija AU - Živković, Sanja AU - Ognjanović, Miloš AU - Momčilović, Miloš AU - Relić, Dubravka AU - Vasić Anićijević, Dragana PY - 2023 UR - https://vinar.vin.bg.ac.rs/handle/123456789/11442 AB - (1) Background: An increasing use of pharmaceutics imposes a need for the permanent development of efficient strategies, including the tailoring of highly specific new materials for their removal from the environment. Photocatalytic degradation has been the subject of increasing interest of the researchers in the field. (2) Methods: This paper is focused on the investigation of the possibility to deposit a thin metal layer on a TiO2 surface and study its photocatalytic performance for the degradation of ciprofloxacin using a combination of theoretical and experimental methods. (3) Results: Based on the extensive DFT screening of 24 d-metals’ adhesion on TiO2, Cu was selected for further work, due to the satisfactory expected stability and good availability. The (Cu)TiO2 was successfully synthesized and characterized with XRD, SEM+EDS and UV-Vis spectrophotometry. The uniformly distributed copper on the TiO2 surface corresponds to the binding on high-affinity oxygen-rich sites, as proposed with DFT calculations. The photocatalytic degradation rate of ciprofloxacin was improved by about a factor of 1.5 compared to the bare non-modified TiO2. (4) Conclusions: The observed result was ascribed to the ability of adsorbed Cu to impede the agglomeration of TiO2 and increase the active catalytic area, and bandgap narrowing predicted with DFT calculations. T2 - Materials T1 - In Silico Guided Design of Metal/Semiconductor Photocatalysts: A Case of Cu-Modified TiO2 for Ciprofloxacin Degradation VL - 16 IS - 16 SP - 5708 DO - 10.3390/ma16165708 ER -
@article{ author = "Kovačević, Marija and Živković, Sanja and Ognjanović, Miloš and Momčilović, Miloš and Relić, Dubravka and Vasić Anićijević, Dragana", year = "2023", abstract = "(1) Background: An increasing use of pharmaceutics imposes a need for the permanent development of efficient strategies, including the tailoring of highly specific new materials for their removal from the environment. Photocatalytic degradation has been the subject of increasing interest of the researchers in the field. (2) Methods: This paper is focused on the investigation of the possibility to deposit a thin metal layer on a TiO2 surface and study its photocatalytic performance for the degradation of ciprofloxacin using a combination of theoretical and experimental methods. (3) Results: Based on the extensive DFT screening of 24 d-metals’ adhesion on TiO2, Cu was selected for further work, due to the satisfactory expected stability and good availability. The (Cu)TiO2 was successfully synthesized and characterized with XRD, SEM+EDS and UV-Vis spectrophotometry. The uniformly distributed copper on the TiO2 surface corresponds to the binding on high-affinity oxygen-rich sites, as proposed with DFT calculations. The photocatalytic degradation rate of ciprofloxacin was improved by about a factor of 1.5 compared to the bare non-modified TiO2. (4) Conclusions: The observed result was ascribed to the ability of adsorbed Cu to impede the agglomeration of TiO2 and increase the active catalytic area, and bandgap narrowing predicted with DFT calculations.", journal = "Materials", title = "In Silico Guided Design of Metal/Semiconductor Photocatalysts: A Case of Cu-Modified TiO2 for Ciprofloxacin Degradation", volume = "16", number = "16", pages = "5708", doi = "10.3390/ma16165708" }
Kovačević, M., Živković, S., Ognjanović, M., Momčilović, M., Relić, D.,& Vasić Anićijević, D.. (2023). In Silico Guided Design of Metal/Semiconductor Photocatalysts: A Case of Cu-Modified TiO2 for Ciprofloxacin Degradation. in Materials, 16(16), 5708. https://doi.org/10.3390/ma16165708
Kovačević M, Živković S, Ognjanović M, Momčilović M, Relić D, Vasić Anićijević D. In Silico Guided Design of Metal/Semiconductor Photocatalysts: A Case of Cu-Modified TiO2 for Ciprofloxacin Degradation. in Materials. 2023;16(16):5708. doi:10.3390/ma16165708 .
Kovačević, Marija, Živković, Sanja, Ognjanović, Miloš, Momčilović, Miloš, Relić, Dubravka, Vasić Anićijević, Dragana, "In Silico Guided Design of Metal/Semiconductor Photocatalysts: A Case of Cu-Modified TiO2 for Ciprofloxacin Degradation" in Materials, 16, no. 16 (2023):5708, https://doi.org/10.3390/ma16165708 . .