When Inert Becomes Active: A Fascinating Route for Catalyst Design

In this Personal Account, we review the work of our group in the area of environmental and energy-related nanocatalysis over the past seven years. We focus on understanding the fundamental mechanisms that control the properties of atomic clusters and nanoparticles - a form of matter that is intermediate between atoms and their bulk counterpart. The emphasis is on the theoretical design of effective catalysts based on cheap and abundant elements. The main idea that stands behind our work is that even catalytically inactive or completely inert materials can be functionalized at the nanoscale via the size, structure, morphology, and support effects. Such an approach opens up new ways to design catalytically active systems based on materials never before considered as catalysts. In particular, we demonstrate that hexagonal boron nitride (h-BN), which has been traditionally considered an inert material, can be functionalized and become active for a number of catalytic reactions involving oxygen activation, oxidation by molecular oxygen, and the oxygen reduction reaction.