Single-atom orbital engineering of plasmonic hot-electron dynamics for ultrafast non-thermal water dissociation
This study utilizes real-time time-dependent density functional theory to demonstrate that substituting a single silver atom with gold in a plasmonic nanocluster fundamentally reconfigures excited-state dynamics, enabling ultrafast (40 fs) non-thermal water dissociation via resonant hot-electron injection into O-H antibonding orbitals.