Abstract
Quantum chemical modeling of orthophosphoric acid molecule adsorption sites on the hydrated (001) anatase surface has been performed by the method of density functional theory (exchange-correlation functional PBE0, basis set 6-31G (d, p)). The effect of aqueous medium was taken into account within the continuous model of the solvent. The cluster approach is used in the work. The anatase (001) surface is represented by a neutral cluster of Ti(OH)4(H2O)2. The probable mechanisms of its interaction with the phosphoric acid molecule are considered: formation of the Ti–O–P covalent bond during condensation of hydroxyl groups; formation of coordination bond Ti⋅⋅⋅O = P. The considered mechanisms provide for the formation of an intermediate containing a pentacoordinated titanium atom. It is shown that the chemical binding of orthophophoric acid on the anatase surface occurs mainly due to the formation of a coordination bond between the phosphoryl group of the H3PO4 molecule and the incompletely coordinated surface titanium atom.
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Filonenko, O.V., Terebinska, M.I., Demianenko, E.M., Grebenyuk, A., Lobanov, V.V. (2023). Chemical Transformations of Phosphoric Acid on Hydrated Anatase Surface: A Quantum Chemical Simulation. In: Fesenko, O., Yatsenko, L. (eds) Nanooptics and Photonics, Nanochemistry and Nanobiotechnology, and Their Applications . Springer Proceedings in Physics, vol 280. Springer, Cham. https://doi.org/10.1007/978-3-031-18104-7_19
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DOI: https://doi.org/10.1007/978-3-031-18104-7_19
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