Understanding supported noble metal catalysts using first-principles calculations

Heterogeneous catalysis on supported and nonsupported nanoparticles is of fundamental importance in the energy and chemical conversion industries. Rather than laboratory analysis, first-principles calculations give us an atomic-level understanding of the structure and reactivity of nanoparticles and supports, greatly reducing the efforts of screening and design. However, unlike catalysis on low index single crystalline surfaces, nanoparticle catalysis relies on the tandem properties of a support material as well as the metal cluster itself, often with charge transfer processes being of key importance. In this perspective, we examine current state-of-the-art quantum-chemical research for the modeling of reactions that utilize small transition metal clusters on metal oxide supports. This should provide readers with useful insights when dealing with chemical reactions on such systems, before discussing the possibilities and challenges in the field.