Estudio del Coeficiente de Hubbard en el modelado teórico con respecto a las propiedades físicas de los fotocatalizadores TiO2 y ZnO

ANA ROSSI FERNÁNDEZ; SCHVVAL, ANA B.; JIMÉNEZ, M. JULIA; CABEZA, GABRIELA F.; LORENA MEIER; FUENTE SILVIA A; C. MORGADE

Congreso; XXII Congreso Argentino de Catálisis; 2022

Semiconductors such as TiO2 and ZnO have been shown to be capable of mediating the photocatalytic oxidation of pollutants for their removal from water, among other useful and highly varied technological applications. It is known that the Functional Density Theory (DFT) tends to underestimate the width of its band gap (BG) of these transition metal oxides. One approach to solving the self-interaction errors for strongly correlated electrons is to use correction factors such as the U coefficient (Hubbard coefficient). Determining this factor for a given item requires multiple tests and comparison with experimental data. It is interesting to note that the U factor used affects different electronic and structural parameters and that this variation in opportunities occurs in the opposite direction. In TiO2, as the U factor increases, both the BG and the network parameter increase. On the contrary, for ZnO, as U increases, the value of BG increases but the value of the cell parameter decreases. It´s important to note that it is not possible to generalize a single trend for the growth of the U factor used.