Surface Site-Specific Replacement for Catalysis Selectivity Switching

Surface atom replacement in materials without other composition/structure changes is challenging but is important for fundamental scientific research and for practical applications. In particular, for nanoparticles including nanoclusters, surface metal site-specific replacement with atomic precision has not yet been achieved. In this study, we for the first time achieved surface site-specific antigalvanic replacement with the remaining composition/structure and surface replacement-dependent selectivity in the electrocatalytic reduction of CO2. Density functional theory (DFT) calculations describe the catalysis selectivity switch induced by replacing Ag with Cu and explain why Cu replacement facilitates C2 production. Also, CO2 electroreduction to C2 on well-defined metal nanoclusters is first reported in this study.