Wave–Particle Duality in Photocatalysis: A Theoretical Study with AI

Understanding the mechanism of photocatalysis has long been a challenge, particularly its implications for photothermal reactions. The role of the particle nature of light in this field is well-recognized, while the other property involved in the duality of light remains neglected. This study bridges the gap between the classical and quantum mechanical perspectives of light’s interaction with matter, unveiling the critical role of its wave properties. Through high-throughput experiments on pigment decomposition under varied temperatures and light wavelengths, combined with AI-driven analysis, we identify nonclassical kinetic behavior that deviates from the Arrhenius model. Our findings demonstrate that light’s wave properties facilitate quantum tunneling, enabling chemical reactions below conventional energy barriers. This breakthrough highlights an independent, noncoupled influence of light and heat on catalytic processes. A novel theoretical framework integrating tunneling dynamics is introduced, offering superior predictive accuracy for reaction rates across experimental and literature data. This paradigm shifts the fundamental understanding of photocatalysis, paving the way for innovative catalytic systems leveraging light’s full spectrum to enhance efficiency and selectivity.