Authors: Giane Benvinda Damas, Cleber Fabiano N. Marchiori, and Carlos Moyses Araujo
Polymeric materials containing an extended π-conjugated backbone have shown a wide range of applicability including photocatalytic activity for hydrogen evolution reaction (HER). The latter requires highly efficient materials with optimal light absorption and thermodynamic driving force for charge transfer processes, properties that are tailored by linking chemical units with distinct electron-affinity to form donor-acceptor architecture. Here, this concept is explored by means of ab initio theory. Our findings reveal that the donor unit plays a crucial role in key properties that govern the photocatalytic activity of donor-acceptor polymers contributing to the development of a practical guideline to design more efficient photocatalysts for HER.
J. Phys. Chem. C, 2019, 123, 42, 25531-25542