Mechanistic Insights into Plasmonic Catalysis by Dynamic Calculations: O₂ and N₂ on Au and Ag Nanoparticles

Plasmonic metal nanoparticles offer an interesting alternative to traditional heterogeneous catalytic processes due their ability harness energy from light. While plasmonic photocatalysis is a well-known phenomenon, the exact mechanism of these reactions still debated. Understanding precise workings plasmon-driven crucial for rational design novel structures. Here, we utilize real-time, time-dependent density functional theory (RT-TD-DFT) excite systems with oscillating electric fields and track subsequent excited state dynamics in real time. We find that RT-TD-DFT Ehrenfest gives results are consistent experimental tests excitations, presence facilitates light-induced molecular dissociation. Our also demonstrate electric-field enhancement primary driving factor dissociation O2 on Au Ag nanoparticles, while N2 dissociation, both charge transfer field appear play important roles. Additionally, states calculations indicate excitations ? ? ?* short time scales mixture ?, ? ?*, ?* over