Albert Bruix has been awarded the La Caixa junior leader fellowship 1/3
Catalysts are compounds or materials that can accelerate chemical reactions. This makes them central to the chemical industry, for the production and consumption of chemicals and fuels, and for transforming pollutants into less harmful substances. Catalytic materials are widely studied by means of computational methods, but constructing representative structural models of the nanostructures in these systems represents a significant challenge. They are characterized by highly complex structures that, in addition, are often transformed (structurally and chemically) when exposed to the reaction conditions of operating catalytic processes. Such complexities preclude the understanding of catalytic properties and the rational design of improved catalysts.
It is therefore clear that we need improved methods that can algorithmically navigate both the space of coordinates of a given system and the space of possible compositions that it might acquire under reaction conditions. The main goal of my project is therefore to develop structure prediction algorithms within the grand canonical ensemble, that is, the statistical mechanics ensemble used to describe open systems that can differ in the number of particles.
More information: La Caixa Junior Leader postdoctoral fellowships – Retaining