Naslov
Experimental and computational study on the adsorption of contaminants of emerging concern on TiO2 photocatalyst

Autori
Tomić, Antonija ; Gavran, Matea ; Kovačić, Marin ; Kušić, Hrvoje ; Lončarić Božić, Ana

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Book of abstract ; Engineering materials for catalysis / Pintar, Albin ; Novak Tušar, Nataša ; Rupprechter, Günther - Ljubljana, 2020, 53-53

Skup
2020 EFCATS Summer School

Mjesto i datum
Portorož, Slovenija, 15.09.2020. - 19.09.2020

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
adsorpcija, CECs, titanij dioksid, PBC-DFT
(adsorption, CECs, titanium dioxide, PBC–DFT)

Sažetak
Contaminants of emerging concern (CECs) in wastewaters, such as pharmaceuticals, pesticides and their aromatic synthesis precursors, are hazardous chemicals that can adversely affect human health and the environment around the world. Therefore, efficient removal of organic pollutant residues in the environment is of great importance. Amongst possible solutions for the removal of CECs in wastewater is photocatalysis. In order to achieve significant degradation of contaminants, adsorption on the surface of the photocatalyst is crucial. Commonly adsorption interactions are overlooked in literature In this work, adsorption isotherms of various organic pollutants on TiO2 were experimentally determined. Adsorption experiments of CECs on TiO2 were performed in suspension, at pH values ranging from 4 to 10, TiO2 mass concentrations from 0.4 g/L to 1.2 g/L and temperature from 15°C to 35°C. The removal extents of the CECs during adsorption experiments were monitored by HPLC. Furthermore, adsorption interactions were elucidated using periodic boundary condition– density functional theory (PBC–DFT) calculations performed in Gaussian software. Experimental data, along with PBC-DFT calculations, have indicated favorable functional moieties and certain structural conformations as prerequisites for favorable adsorption interactions.

Izvorni jezik
Engleski

Znanstvena područja
Kemijsko inženjerstvo

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