Prentice, AW;
Zwijnenburg, MA;
(2012)
The Role of Computational Chemistry in Discovering and Understanding Organic Photocatalysts for Renewable Fuel Synthesis.
Advanced Energy Materials
p. 2100709.
10.1002/aenm.202100709.
(In press).
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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 carbon dioxide 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.
| Type: | Article |
|---|---|
| Title: | The Role of Computational Chemistry in Discovering and Understanding Organic Photocatalysts for Renewable Fuel Synthesis |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1002/aenm.202100709 |
| Publisher version: | https://doi.org/10.1002/aenm.202100709 |
| Language: | English |
| Additional information: | © 2021 The Authors. Advanced Energy Materials published by Wiley-VCH GmbH This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited. |
| Keywords: | Computational chemistry, exciton dissociation, high-throughput virtual screening, organic photocatalysts, polymer photocatalysts, water splitting, CO2 reduction |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10130387 |
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