Revisiting Water Adsorption on TiO₂ and ZnO Surfaces: An SCC-DFTB Molecular Dynamics Study.

ABSTRACT: Metal oxides (MOs) are the key materials in applications of biomedicine industrial technologies due to their versatile features. Knowing their possible toxicity level is crucial given some specific environments, particularly in water. We have learned that their reactivity almost depends on the electronic structure on the surface of the MOs. Thus, a detailed understanding of the electronic structure on the surface and its reactivity processes is useful for determining the toxicity in MOs and defining good descriptive parameters. We simulated the interaction of ZnO and TiO₂ slab models with water and checked their geometric and electronic structure changes from the bulk of the material to the water interface. To this end, we used the density functional tight binding theory coupled

SUBMITTER: Cetin YA 

PROVIDER: S-EPMC11822698 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature