Abstract
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.
Highlights
2H2O→ 2H2 + O2 (1)It comes as little surprise that the conversion of solar energy to various energy vectors, whether that be electrical, thermal, or chemical, are amongst the most promising renewable energy sources to combat the reliance on ever-depleting, and environmentally detrimental, fossil fuels
This difference in dielectric permittivity impacts the extent to which excitons, the excited electron–hole pairs formed by the absorption of light, are stable with respect to free electrons and holes, and how they fall apart, something which is discussed in more detail
Diffusion of the exciton and free charge carriers will compete with de-excitation, and recombination, meaning that excitons generated more than a certain distance, the exciton diffusion length, away from the interface/defects or charge carriers generated more than a certain distance, the electron/hole diffusion length, away from a co-catalyst particle will be lost
Summary
It comes as little surprise that the conversion of solar energy to various energy vectors, whether that be electrical, thermal, or chemical, are amongst the most promising renewable energy sources to combat the reliance on ever-depleting, and environmentally detrimental, fossil fuels. A photocatalyst can be used to couple the reduction of carbon dioxide (CO2) and the OER.[9,10,11,12] See Equations (4) and (5) for an example of carbon monoxide (CO) or methane formation by the reduction of CO2, respectively This alternative reduction pathway allows for the renewable generation of valuable hydrocarbon-based energy vectors or feedstocks for the chemical industry, and provides the ability to reduce the potential atmospheric concentration of this greenhouse gas, by removing CO2 directly from the air, or potentially trapping and recycling CO2 before it ever reaches the atmosphere. Besides organic and inorganic solid-state photocatalysts, hybrid organic-inorganic materials such as metalorganic frameworks, which combine inorganic and organic blocks, are known to act as photocatalysts.[72,73,74,75,76] within this review we choose to focus on photocatalysts which are wholly organic, under the caveat that most are generally used in conjuction with a noble metal co-catalyst
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