Carrier Dynamics and Surface Reaction Boosted by Polymer-based Single-atom Photocatalysts

Abstract

Carrier dynamics and surface reaction are two critical processes for determining the performance of photocatalytic reaction. Highly designable polymer-based photocatalysts have shown promising protectives in energetic and environmental applications. In this prospective, we first distinguished the differences of physiochemical properties between polymer-based semiconductors and traditional inorganic semiconductors. Then, the effects of single-atom sites on the charge dynamics and reaction kinetics of polymer-based photocatalysts are further elaborated. Time(excitation)-space(wavefunction) population analysis, which can provide relevant information to clarify the structure-excitation relationships after introducing the single atom sites was also reviewed. In the future, with the further development of artificial intelligence, the establishment of an energy function with a regression accuracy close to or reaching the level of density functional theory is highly desired to infer the energetic diagram of the photocatalytic systems at the excited states. Furthermore, coordination structures, interaction with inorganic semiconductors, photocatalytic stability and solvent effects should also be carefully considered in the future studies of polymer-based photocatalyst.

Keywords

Carrier dynamics / Surface reaction / Polymer / Single-atom catalyst / Dielectric property

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