Strong-Coupling for Optimal Plasmon-Catalysis

Research Project, 2023 – 2025

SCOPC (Strong-Coupling for Optimal Plasmon-Catalysis) will provide a theoretical methodology and detailed investigation to improve photo-chemical plasmonic catalysis and extend it with a non-intrusive control-strategy. I will efficiently embed realistic external electromagnetic environments into first-principles density-functional theory calculations. Shaping this electromagnetic environment into the form of a resonator, the ‘resonator, plasmonic particle and molecule’ constitute multi-component cavities which provide non-intrusive control over the plasmon-molecule dynamics by means of the size and quality of the external resonator. SCOPC paves a way to control photo-absorption cross-section and catalytic features on-the-flight without the need to change structure or composition of the nanoparticles. In addition, I will resolve current limitations of first-principles QED. Especially the limitation to treat only very few molecules strongly coupled to a photonic environment stands in clear conflict with experimental reality, a problem that will be resolved with the help of subsystem density-functional theory. I will provide a detailed study from first-principles on the impact of strong light-matter coupling on plasmonic catalysis and energy-transfer in general. SCOPC adds a new facet to plasmonic catalysis and delivers vital extensions to first-principles QED.