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.