Cation adsorption in TiO$_2$ nanotubes : implication for water decontamination

Selmani, Atiđa (avtor), Siboulet, Bertrand (avtor), Špadina, Mario (avtor), Foucaud, Yann (avtor), Dražić, Goran (avtor), Radatović, Borna (avtor), Korade, Karla (avtor), Nemet, Ivan (avtor), Kovačević, Davor (avtor), Dufrêche, Jean-François (avtor), Bohinc, Klemen (avtor)

TiO$_2$ nanotubes constitute very promising nanomaterials for water decontamination by the removal of cations. We combined a range of experimental techniques from structural analyses to measurements of the properties of aqueous suspensions of nanotubes, with (i) continuous solvent modeling and (ii) quantum DFT-based simulations to assess the adsorption of Cs$^+$ on TiO$_2$ nanotubes and to predict the separation of metal ions. The methodology is set to be operable under realistic conditions, which, in this case, include the presence of CO$_2$ that needs to be treated as a substantial contaminant, both in experiments and in models. The mesoscopic model, based on the Poisson−Boltzmann equation and surface adsorption equilibrium, predicts that H$^+$ ions are the charge- determining species, while Cs$^+$ ions are in the diffuse layer of the outer surface with a significant contribution only at high concentrations and high pH. The effect of the size of nanotubes in terms of the polydispersity and the distribution of the inner and outer radii is shown to be a third-order effect that is very small when the nanotube layer is not very thick (ranging from 1 to 2 nm). Besides, DFT-based molecular dynamics simulations demonstrate that, for protonation, the one-site and successive association assumption is correct, while, for Cs$^+$ adsorption, the size of the cation is important and the adsorption sites should be carefully defined.

• Jezik: Angleški jezik
• Ključne besede: adsorption, charge inhomogeneities, nanotubes, potentiometric acid−base titration, surface charge, ions, oxides, titration
• Vrsta gradiva: Članek v reviji
• Tipologija: 1.01 - Izvirni znanstveni članek
• Organizacija: ZF - Zdravstvena fakulteta
• Status publikacije: Objavljeno
• Različica publikacije: Objavljena publikacija
• Leto izida: 2023
• Št. strani: Str. 12711-12725
• Številčenje: Vol. 6, iss. 14
• PID: 20.500.12556/RUL-152641
• UDK: 544.723
• ISSN pri članku: 2574-0970
• DOI: 10.1021/acsanm.3c00916
• COBISS.SI-ID: 159591171
• Datum objave v RUL: 01.12.2023

Gradivo je del revije

• Naslov: ACS applied nano materials
• Skrajšan naslov: ACS appl. nano mater.
• Založnik: American Chemical Society
• ISSN: 2574-0970
• COBISS.SI-ID: 32649255

Licence

• Licenca: CC BY 4.0, Creative Commons Priznanje avtorstva 4.0 Mednarodna
• Povezava: http://creativecommons.org/licenses/by/4.0/deed.sl
• Opis: To je standardna licenca Creative Commons, ki daje uporabnikom največ možnosti za nadaljnjo uporabo dela, pri čemer morajo navesti avtorja.

Sekundarni jezik

• Jezik: Slovenski jezik
• Ključne besede: adsorpcija, nehomogenosti naboja, nanocevke, potenciometrična kislinsko-bazična titracija, površinski naboj