Molecular dynamics study of plasmon-mediated chemical transformations.

ABSTRACT: Heterogeneous catalysis of adsorbates on metallic surfaces mediated by plasmons has potential high photoelectric conversion efficiency and controllable reaction selectivity. Theoretical modeling of dynamical reaction processes enables in-depth analyses complementing experimental investigations. Especially for plasmon-mediated chemical transformations, light absorption, photoelectric conversion, electron-electron scattering, and electron-phonon coupling occur simultaneously on different timescales, making it very challenging to delineate the complex interplay of different factors. In this work, a trajectory surface hopping non-adiabatic molecular dynamics method is used to investigate the dynamics of plasmon excitation in an Au₂₀-CO system, including hot carrier generation, plasm

SUBMITTER: Wu X 

PROVIDER: S-EPMC10171182 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature