20.500.12556/RUL-152641 Cation adsorption in TiO$_2$ nanotubes implication for water decontamination 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. adsorption charge inhomogeneities nanotubes potentiometric acid−base titration surface charge ions oxides titration adsorpcija nehomogenosti naboja nanocevke potenciometrična kislinsko-bazična titracija površinski naboj true false true Angleški jezik Slovenski jezik Članek v reviji 2023-12-01 16:11:21 2023-12-01 16:11:22 2023-12-06 09:34:20 0000-00-00 00:00:00 2023 0 0 Str. 12711-12725 iss. 14 Vol. 6 Jul. 2023 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 544.723 2574-0970 10.1021/acsanm.3c00916 159591171 selmani-et-al-2023-cation-adsorption-in-tio2-nanotubes-implication-for-water-decontamination.pdf selmani-et-al-2023-cation-adsorption-in-tio2-nanotubes-implication-for-water-decontamination.pdf 1 8E3038FDC0534EC28A108B4E22096362 f76c952486397d6262f8d1c4569ed9c68384672bc7dfebe9e5b94a75f00b41a2 579945d2-905c-11ee-b3b7-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=178234 https://pubs.acs.org/doi/10.1021/acsanm.3c00916 1 e3bad72e-905b-11ee-b3b7-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=178233 Zdravstvena fakulteta 0 0 0