Adsorción de fluoruros sobre diferentes óxidos en presencia de agua: Estudio DFT

LORENA MEIER; MORGADE, CECILIA I. N.; SCHVVAL, ANA B.; ANA ROSSI FERNÁNDEZ; FUENTE SILVIA A

Congreso; XXII Congreso Argentino de Catálisis; 2022

Fluorine is an element present in natural sources of water that are used for human consumption throughout the world. It is known that high concentrations of this element can cause health problems. Therefore, it is essential to use technology that allows its elimination for reach non-harmful concentrations. Many adsorbent materials have been tried with limited success. In the present work, the catalytic efficiency of MgO, Fe2O3 and TiO2 is analyzed in a comparative way, considering in the latter case the phases anatase and rutile. The study carried out shows that TiO2 anatase is not a good fluoride scavenger compared to the rest of the systems studied in the presence of water. In particular, the rutile polymorph would be the most suitable with an adsorption energy of -5.94 eV. In general, a charge transfer from the NaF molecule to the substrate is observed with the exception of NaF/MgO system.