Light-Induced C–H Activation on Single-Atom Doped Plasmonic Silver Nanoparticles

Abstract

The selective conversion of methane, a highly stable molecule, remains a central challenge in catalysis. Plasmonic antenna-reactor systems offer a promising strategy for light-driven methane activation, yet the role of single-atom dopants in modulating their activity is not fully understood. Here we show, through dynamic simulations of plasmon-induced bond-length variations, that single-atom dopants on Ag₂₀ plasmonic nanoparticles can dramatically enhance C–H bond activation. In particular, Ga dopants induce strong orbital coupling with the adsorbed methane molecule, enabling bond activation at significantly lower laser intensities than undoped systems. These findings reveal a new mechanism by which atomic-scale modifications control plasmon-molecule interactions and provide design principles for next generation light-driven catalysts.