Understanding the reactivity of metallic nanoparticles: beyond the extended surface model for catalysis

Abstract

Metallic nanoparticles constitute a new class of chemical objects which are present in different field as diverse as plasmonics, optics, catalysis or biochemistry. The atomic structure of the nanoparticle and its size usually determine the chemical reactivity but this is often masked by the presence of capping agents, solvent or supports. The knowledge of the structure and reactivity of isolated nanoparticles is a requirement when aiming at designing nanoparticles with a well-defined chemistry. Theoretical models together to computational chemistry efficient algorithms and parallel computer codes offer the opportunity to explore the chemistry of these interesting objects and to isolate size and shape effects allowing deriving some general trends.