In Silico Study of Interactions between the Methylene Blue Molecule and the (TiO) Cluster by Means of DFT Calculations.

In this work, the (TiO) cluster is proposed to adsorb the methylene blue (BM) dye; thus, the quantum parameters to explain the adsorption process are calculated by means of density functional theory calculations. Eight possible configurations are obtained and labeled from M1 to M8. According to the adsorption energy values, they reveal physisorption for at least two cases, and for the rest of the systems, they exhibit chemisorption.