Chapter 14 - Designing nanoclusters for catalytic activation of small molecules: A theoretical endeavor

Abstract

Activating small molecules such as N2, O2, CO2, CH4, etc. is a challenging task due to their inherent stability and extremely strong covalent bonds. However, nanoclusters play a significant in for activating such molecules and leading them to different redox or dissociation reactions. The activation may proceed either thermally or via photochemical electron transfer reactions. Quantum chemistry always provides valuable insights for designing such nanoclusters with superior catalytic performances through identifying proper active sites and furnishing in-depth mechanistic and kinetic analyses. In this chapter, we provide a brief review on the recent advancements of catalytic activation of small molecules over nanoclusters and highlight their specific roles in photothermal and/or electrochemical conversion processes.