Computational study of the silica surfaces

S. SIMONETTI; R. CARBAJALES; K. VALDIVIÉS; A. DIAZ COMPAÑY; A. LAM

Conferencia; International Conference on Catalysis; 2014

The surface controls the adsorption processes, diffusion and ion exchange occurring thereon. In this sense, the atomic structure study is of interest for a better understanding of the surface properties related to practical applications. Computational methods were used in order to investigate the silica surfaces of industrial interest. Classical and DFT approaches were used to predict the crystal morphology of the SiO2(100) and SiO2(111) surfaces. The obtained results allowed us to establish a stability trend of these important faces of the crystal. The influence of the framework topology and the silanol groups on the crystal morphology, were also studied.