TY  - 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 . .

TY  - CONF
AU  - Laban, Bojana
AU  - Vujačić Nikezić, Ana
AU  - Novaković, Mirjana
AU  - Kovačević, Marija
AU  - Vasić Anićijević, Dragana
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/13034
AB  - U ovom radu, transmisionom elektronskom mikroskopijom (TEM) i teorijskim proračunom (DFT), izučavana je adsorpcija boje Indocijanin zeleno (ICG) na površini nanočestica srebra (AgNPs). Studija je pokazala da su dobijene hibridne nanočestice sastava Ag-jezgro-ICG-omotač. TEM merenjima potvrđeno je formiranje omotača boje oko AgNPs debljine ~ 3 do 4 nm, dok su HRTEM merenja pokazala mikrostrukturne promene AgNPs usled adsorpcije boje ICG. Teorijskim proračunom utvrđeno je da se molekul ICG boje vezuje kovalentno za atom Ag, na površini AgNPs, preko svoje SO3− grupe.
AB  - Here we present the TEM and DFT study of hybrid nanoparticles consisting of an Ag core and Indocyanine green (ICG) shell. TEM measurements revealed the formation of a distinctive ~ 3 to 4 nm thick halo around the particles, while HRTEM measurements show microstructural changes in NPs. The DFT calculations were used to investigate the energetics of interaction between ICG molecule and Ag-surface. The obtained data indicate a strong interaction between Ag-atom from NPs surface and SO3− group of ICG molecule.
PB  - Belgrade : Serbian Chemical Society
C3  - 59th Meeting of the Serbian Chemical Society : Book of Abstracts, Proceedings
T1  - Mikroskopska i teorijska studija adsorpcije boje Indocijanin zeleno na površini nanočestica srebra
T1  - TEM and DFT study of Indocyanine green adsorption on a silver nanoparticle surface
SP  - 89
EP  - 89
UR  - https://hdl.handle.net/21.15107/rcub_vinar_13034
ER  - 

@conference{
author = "Laban, Bojana and Vujačić Nikezić, Ana and Novaković, Mirjana and Kovačević, Marija and Vasić Anićijević, Dragana",
year = "2023",
abstract = "U ovom radu, transmisionom elektronskom mikroskopijom (TEM) i teorijskim proračunom (DFT), izučavana je adsorpcija boje Indocijanin zeleno (ICG) na površini nanočestica srebra (AgNPs). Studija je pokazala da su dobijene hibridne nanočestice sastava Ag-jezgro-ICG-omotač. TEM merenjima potvrđeno je formiranje omotača boje oko AgNPs debljine ~ 3 do 4 nm, dok su HRTEM merenja pokazala mikrostrukturne promene AgNPs usled adsorpcije boje ICG. Teorijskim proračunom utvrđeno je da se molekul ICG boje vezuje kovalentno za atom Ag, na površini AgNPs, preko svoje SO3− grupe., Here we present the TEM and DFT study of hybrid nanoparticles consisting of an Ag core and Indocyanine green (ICG) shell. TEM measurements revealed the formation of a distinctive ~ 3 to 4 nm thick halo around the particles, while HRTEM measurements show microstructural changes in NPs. The DFT calculations were used to investigate the energetics of interaction between ICG molecule and Ag-surface. The obtained data indicate a strong interaction between Ag-atom from NPs surface and SO3− group of ICG molecule.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "59th Meeting of the Serbian Chemical Society : Book of Abstracts, Proceedings",
title = "Mikroskopska i teorijska studija adsorpcije boje Indocijanin zeleno na površini nanočestica srebra, TEM and DFT study of Indocyanine green adsorption on a silver nanoparticle surface",
pages = "89-89",
url = "https://hdl.handle.net/21.15107/rcub_vinar_13034"
}

Laban, B., Vujačić Nikezić, A., Novaković, M., Kovačević, M.,& Vasić Anićijević, D.. (2023). Mikroskopska i teorijska studija adsorpcije boje Indocijanin zeleno na površini nanočestica srebra. in 59th Meeting of the Serbian Chemical Society : Book of Abstracts, Proceedings
Belgrade : Serbian Chemical Society., 89-89.
https://hdl.handle.net/21.15107/rcub_vinar_13034

Laban B, Vujačić Nikezić A, Novaković M, Kovačević M, Vasić Anićijević D. Mikroskopska i teorijska studija adsorpcije boje Indocijanin zeleno na površini nanočestica srebra. in 59th Meeting of the Serbian Chemical Society : Book of Abstracts, Proceedings. 2023;:89-89.
https://hdl.handle.net/21.15107/rcub_vinar_13034 .

Laban, Bojana, Vujačić Nikezić, Ana, Novaković, Mirjana, Kovačević, Marija, Vasić Anićijević, Dragana, "Mikroskopska i teorijska studija adsorpcije boje Indocijanin zeleno na površini nanočestica srebra" in 59th Meeting of the Serbian Chemical Society : Book of Abstracts, Proceedings (2023):89-89,
https://hdl.handle.net/21.15107/rcub_vinar_13034 .

TY  - CONF
AU  - Jovanović, Dunja
AU  - Kovačević, Marija
AU  - Živković, Sanja
AU  - Vasić Anićijević,  Dragana
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12332
AB  - The rapid development of the materials science implies a need for efficient, practical and
economical screening methods to predict and tailor required material properties. Ab
initio screening of calculable target material properties has emerged in the last decade
with the development of computational speed, particularly in the field of electrocatalysis
[1], photochemistry, and adsorption [2]. Calculation of adhesion energies of metals is a
common approach in investigation of the stability of metallic overlayers on various
supports. In this contribution, we present a screening of adhesion energies of several
transition metals on high-symmetry sites of rutile TiO2(001) surface model, using spinrestricted DFT – GGA calculations, with ultrasoft pseudopotentials in a plane-wave
basis set (Figure 1).
According to the general trends obtained, adsorption energy decreases from 8th to 10th
group in periode, and also decreases in group with the increase of atomic number. To
confirm these prepositions and get more precise results, spin-polarized calculations
should be performed instead of spin-restricted.
PB  - Belgrade : Serbian Chemical Society and Serbian Young Chemists' Club
C3  - 9th Conference of Young Chemists of Serbia : Book of abstracts
T1  - DFT screening of the adhesion affinity of transition metals on TiO2 (001) surface
UR  - https://hdl.handle.net/21.15107/rcub_vinar_12332
ER  - 

@conference{
author = "Jovanović, Dunja and Kovačević, Marija and Živković, Sanja and Vasić Anićijević,  Dragana",
year = "2023",
abstract = "The rapid development of the materials science implies a need for efficient, practical and
economical screening methods to predict and tailor required material properties. Ab
initio screening of calculable target material properties has emerged in the last decade
with the development of computational speed, particularly in the field of electrocatalysis
[1], photochemistry, and adsorption [2]. Calculation of adhesion energies of metals is a
common approach in investigation of the stability of metallic overlayers on various
supports. In this contribution, we present a screening of adhesion energies of several
transition metals on high-symmetry sites of rutile TiO2(001) surface model, using spinrestricted DFT – GGA calculations, with ultrasoft pseudopotentials in a plane-wave
basis set (Figure 1).
According to the general trends obtained, adsorption energy decreases from 8th to 10th
group in periode, and also decreases in group with the increase of atomic number. To
confirm these prepositions and get more precise results, spin-polarized calculations
should be performed instead of spin-restricted.",
publisher = "Belgrade : Serbian Chemical Society and Serbian Young Chemists' Club",
journal = "9th Conference of Young Chemists of Serbia : Book of abstracts",
title = "DFT screening of the adhesion affinity of transition metals on TiO2 (001) surface",
url = "https://hdl.handle.net/21.15107/rcub_vinar_12332"
}

Jovanović, D., Kovačević, M., Živković, S.,& Vasić Anićijević, D.. (2023). DFT screening of the adhesion affinity of transition metals on TiO2 (001) surface. in 9th Conference of Young Chemists of Serbia : Book of abstracts
Belgrade : Serbian Chemical Society and Serbian Young Chemists' Club..
https://hdl.handle.net/21.15107/rcub_vinar_12332

Jovanović D, Kovačević M, Živković S, Vasić Anićijević D. DFT screening of the adhesion affinity of transition metals on TiO2 (001) surface. in 9th Conference of Young Chemists of Serbia : Book of abstracts. 2023;.
https://hdl.handle.net/21.15107/rcub_vinar_12332 .

Jovanović, Dunja, Kovačević, Marija, Živković, Sanja, Vasić Anićijević,  Dragana, "DFT screening of the adhesion affinity of transition metals on TiO2 (001) surface" in 9th Conference of Young Chemists of Serbia : Book of abstracts (2023),
https://hdl.handle.net/21.15107/rcub_vinar_12332 .