The sun is an abundant source of energy and will play an important role in sustainably covering mankind’s rising demands. The photolytic generation of hydrogen from water has been gaining momentum as a complementary approach to the photovoltaic, photothermal, and photosynthetic production of electricity, heat, and biomass, respectively. This idea of chemically capturing solar energy is inspired by natural photosynthesis and additionally avoids the storage and transport issues of conventional electrical energy. Solar water splitting is conceptually divided into three processes, which are linked in an energy conversion and charge transfer cascade: i) light-harvesting; ii) charge generation and separation; and iii) catalytic oxidation and reduction reactions. A principal requirement for any setup is that the electronic states of the different components and processes are carefully tuned to each other, while they are subject to many constraints. We particularly look at a class of compounds widely present in oxygen-transporting as well as photosynthetic systems: porphyrins, as potential photo-sensitizers for solar water splitting. We generated a molecular library of candidate compounds and evaluate them through a divide-and-conquer hierarchy that looks at each of the 3 processes. We screen our candidates based on their electronic potential-based impetus for driving the catalytic reactions, as well as their utilization of a wide part of the solar spectrum. Following that, we analyze the performance of our candidates based on their chemical and structural features to obtain the underlying structure-property relationships (SPRs). Subsequently, we use machine learning to apply our SPRs to systems with different chemical architectures and in the process, construct guiding principles towards rational design of future systems.

High-throughput screening of porphyrin systems for artificial photosynthesis

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.