Structural characterisation of nanoalloys for (photo)catalytic applications with the Sapphire library

Abstract

A non-trivial interplay rules the relationship between the structure and the chemophysical properties of a nanoparticle. In this context, characterization experiments, molecular dynamics simulations and electronic structure calculations may allow the variables that determine a given property to be pinpointed. Conversely, a rigorous computational characterization of the geometry and chemical ordering of metallic nanoparticles and nanoalloys enables discrimination of which descriptors could be linked with their stability and performance. To this end, we introduce a modular and open-source library, Sapphire, which may classify the structural characteristics of a given nanoparticle through several structural analysis techniques and order parameters. A special focus is geared towards using geometrical descriptors to make predictions on a given nanoparticle's catalytic activity.