Light-induced C-H activation on single-atom doped plasmonic silver nanoparticles

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.