Subnanometer Cluster Catalysts for Green Chemistry (SNaGC): a Combined Theoretical and Experimental Thrust

The goal of the SNAGC project is to investigate and develop new disruptive subnanometer metal clusters as catalysts for the heterogeneous conversion of carbon dioxide and its electrochemical reduction (CO2RR). We will focus on sub-nm Cu and Cu-Pd clusters of a few to 30 total atoms, synthesized via size-selected gas-phase deposition, characterized ad tested at the CAS unit, and modelled computationally at the CNR unit. We will consider mixed-oxide supports for heterogeneous catalysis and amorphous carbonaceous materials for electrocatalysis. The Cu-Pd combination, the use of mixed-oxide for heterogeneous and amorphous carbon for electrocatalysis, are all novel in the sub-nm catalysis context. SNaGC will be grounded on the unique expertise of the CAS unit in size-selected cluster deposition and catalyst testing and characterization, and of the CNR unit in DFT reaction mechanism sampling and atomistic models of clusters and amorphous materials. The synergistic interplay of theory (CNR) and experiment (CAS) will enable a comprehensive understanding and design of the catalysis process.