Shining light on the microscopic resonant mechanism responsible for cavity-mediated chemical reactivity.

ABSTRACT: Strong light-matter interaction in cavity environments is emerging as a promising approach to control chemical reactions in a non-intrusive and efficient manner. The underlying mechanism that distinguishes between steering, accelerating, or decelerating a chemical reaction has, however, remained unclear, hampering progress in this frontier area of research. We leverage quantum-electrodynamical density-functional theory to unveil the microscopic mechanism behind the experimentally observed reduced reaction rate under cavity induced resonant vibrational strong light-matter coupling. We observe multiple resonances and obtain the thus far theoretically elusive but experimentally critical resonant feature for a single strongly coupled molecule undergoing the reaction. While we describe only a s

SUBMITTER: Schafer C 

PROVIDER: S-EPMC9763331 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature