Assessing plasmon-induced reactions by a combined quantum chemical-quantum/classical hybrid approach.

ABSTRACT: Plasmon-driven reactions on metal nanoparticles feature rich and complex mechanistic contributions, involving a manifold of electronic states, near-field enhancement, and heat, among others. Although localized surface plasmon resonances are believed to initiate these reactions, the complex reactivity demands deeper exploration. This computational study investigates factors influencing chemical processes on plasmonic nanoparticles, exemplified by protonation of 4-mercaptopyridine (4-MPY) on silver nanoparticles. We examine the impact of molecular binding modes and molecule-molecule interactions on the nanoparticle's surface, near-field electromagnetic effects, and charge-transfer phenomena. Two proton sources were considered at ambient conditions, molecular hydrogen and water. Our findings

SUBMITTER: Ehtesabi S 

PROVIDER: S-EPMC11325215 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature