Designing the electronic and geometric structures of single-atom and nanocluster catalysts

This article highlights some recent advances in the electronic and geometric structures of single-atom and nanocluster catalysts, which play an inevitably important role in modern catalysis. The combined use of modern characterisation techniques enables surface, solid-state and coordination chemists to develop more extensive, more cohesive and more appropriate frameworks to rationalise the structure-reactivity functions of these atomically dispersed entities, which further provides the necessary details for the identification of chemical trends and benchmark quantum sciences. We also offer an outlook on the challenges and opportunities of this research area.