A computational study of organic molecular crystals for photocatalytic water splitting
- 1Department of Chemistry, Molecular Sciences Research Hub, Imperial College London London W12 0BZ UK
- 2Department of Chemistry, University of Liverpool Liverpool L69 7ZD UK
- 3Department of Physics, Imperial College London London UK
Abstract
Organic crystalline materials are potential candidates for photocatalytic overall water splitting (OWS). Although organic crystals have been heavily investigated for application in organic electronics, such as organic light-emitting diodes (OLEDs) and solar cells, there have been comparatively fewer studies into OWS in these materials. A major challenge is the large number of electronic and structural criteria that must be met for a material to make a viable OWS photocatalyst. Optical absorption, reduction and oxidation potentials and charge-transport properties are among the key considerations, and these are influenced both by molecular structure and the solid-state packing arrangement, making computational modelling challenging. Here, we investigate a series of known organic electronic materials using periodic density functional theory (DFT) and compare their calculated electronic properties of optical absorption and reduction and oxidation potentials with literature experimental data. We also perform a series of gas-phase molecular calculations, which show a good agreement with both the literature data and periodic DFT calculations for the optoelectronic properties of the systems studied, showing that gas-phase molecular calculations can be used to screen organic crystals for OWS at a reduced computational cost.
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BibTeX
@article{green2026computational,
title = {{A computational study of organic molecular crystals for photocatalytic water splitting}},
author = {James D. Green and Hong Wang and Andrew I. Cooper and Daniel G. Medranda and Jenny Nelson and Kim E. Jelfs},
journal = {Faraday Discussions},
year = {2026},
month = jul,
doi = {10.1039/d6fd00050a},
url = {https://doi.org/10.1039/d6fd00050a},
note = {CC BY 3.0},
}
RIS
TY - JOUR
TI - A computational study of organic molecular crystals for photocatalytic water splitting
AU - James D. Green
AU - Hong Wang
AU - Andrew I. Cooper
AU - Daniel G. Medranda
AU - Jenny Nelson
AU - Kim E. Jelfs
PY - 2026
DA - 2026/07/20
JO - Faraday Discussions
DO - 10.1039/d6fd00050a
UR - https://doi.org/10.1039/d6fd00050a
AB - Organic crystalline materials are potential candidates for photocatalytic overall water splitting (OWS). Although organic crystals have been heavily investigated for application in organic electronics, such as organic light-emitting diodes (OLEDs) and solar cells, there have been comparatively fewer studies into OWS in these materials. A major challenge is the large number of electronic and structural criteria that must be met for a material to make a viable OWS photocatalyst. Optical absorption, reduction and oxidation potentials and charge-transport properties are among the key considerations, and these are influenced both by molecular structure and the solid-state packing arrangement, making computational modelling challenging. Here, we investigate a series of known organic electronic materials using periodic density functional theory (DFT) and compare their calculated electronic properties of optical absorption and reduction and oxidation potentials with literature experimental data. We also perform a series of gas-phase molecular calculations, which show a good agreement with both the literature data and periodic DFT calculations for the optoelectronic properties of the systems studied, showing that gas-phase molecular calculations can be used to screen organic crystals for OWS at a reduced computational cost.
SN - 1359-6640
SN - 1364-5498
ER -