Reactivity of Silica and Alumina polymorphs towards water and adsorption of small biomolecules: insights from DFT

Fecha: martes 30 de Abril
Hora: 12:00 h
Lugar: Salón de Actos, Instituto Andaluz de Ciencias de la Tierra
Ponente: Dominique Costa del Laboratoire de Physico-Chimie des Surfaces (ENSCP Chimie-Paristech, P. et M. Curie, Paris)

Conferencias y Seminarios IACT

Abstract: Silica and alumina polymorphs are constituants of the Earth Crust, and are also intensively used in industry for heterogeneous catalysis, drug design (silica), water depollution (alumina), vaccine adjuvant (alumina). They are also candidates for the formation of the peptidic bond in prebiotic chemistry. Therefore, fundamental knowledge of their surface reactivity, especially towards water and biomolecules is required. I will illustrate how DFT calculations allow i) to build representative models of different silica and alumina polymorphs (crystalline, amorphous, transition phases), ii) to explore the favored surface terminations in the presence of water (gas phase and explicit liquid water), and iii) to understand the adsorption of small biomolecules on the surface.