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

MEIER L. A.; MORGADE C.I.N; SCHVVAL A. B.; ROSSI FERNÁNDEZ, A.C.; FUENTE S. A.

La Plata

Congreso; XXII Congreso Argentino de Catalisis; 2022

Sociedad Argentina de Catalisis

Fluorine is an element present in natural sources of water that are used for human consumptionthroughout 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-harmfulconcentrations. 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 thelatter case the phases anatase and rutile. The study carried out shows that TiO2 anatase is not a goodfluoride 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, acharge transfer from the NaF molecule to the substrate is observed with the exception of NaF/MgOsystem.