The Role of Computational Chemistry in Discovering and Understanding Organic Photocatalysts for Renewable Fuel Synthesis

In this review the role computational chemistry plays in helping to rationalize the ability of organic materials, such as conjugated polymers, to drive photocatalytic water splitting and CO₂ reduction, and the discovery of new organic photocatalysts, is reviewed. The ways in which organic photocatalysts differ from their inorganic counterparts, the mechanism by which such materials, when illuminated, reduce protons or CO₂ and oxidize water or sacrificial donors, and how this can be studied using computational methods, as well as the high‐throughput virtual screening of organic materials as photocatalysts, are discussed. Finally, the current opportunities and challenges associated with studying photocatalysts computationally, are examined.