Resolving electrocatalytic imprecision in atomically precise metal nanoclusters

Continuous improvements in the synthesis, characterization, and computational modeling of nanoscale materials have resulted in their tremendous application in electrocatalysis. However, despite remarkable advances, there are important issues that need to be addressed to enable systematic and targeted discovery of electrocatalytically active and selective nanomaterials. Here, we provide an overview of the most recent developments in electrocatalysis of ligand protected metal nanoclusters (LPNCs) and discuss associated ‘imprecisions’ observed through experiments and computation. We first describe why atomically precise LPNCs are ideal systems to identify catalytic active sites under reaction conditions compared to metal nanoparticles. We then shift to heterometal doping of LPNCs and discuss strategies to tune electrocatalytic behavior as well as challenges associated with their vast materials space. Finally, we highlight some major bottlenecks in the field of LPNC electrocatalysis and provide potential solutions based on applying data-driven approaches which can aid the accelerated catalyst discovery for sustainable fuel and chemicals production.