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Polymer photocatalysts for water splitting: insights from computational modeling

Guiglion, P; Butchosa, C; Zwijnenburg, MA; (2016) Polymer photocatalysts for water splitting: insights from computational modeling. Macromolecular Chemistry and Physics , 213 (3) pp. 344-353. 10.1002/macp.201500432. Green open access

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Abstract

Based on insights from computational chemistry calculations, the ability of polymers to act as water splitting photocatalysts for the production of renewable hydrogen from water and sunlight is discussed. Specifically, the important role of exciton dissociation in these materials is highlighted, as well as the possible microscopic origins of the experimentally observed changes in the photocatalytic activity of a polymer with increasing chain length or changing chemical composition. The reason why water oxidation, with polymeric photocatalysts, is difficult, and which polymer properties to target when developing new polymers for water splitting photocatalysis are, finally, also discussed.

Type: Article
Title: Polymer photocatalysts for water splitting: insights from computational modeling
Open access status: An open access version is available from UCL Discovery
DOI: 10.1002/macp.201500432
Publisher version: http://dx.doi.org/10.1002/macp.201500432
Additional information: © 2015 The Authors. Published by WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. 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: conjugated polymer, carbon nitride, density functional theory, photocatalysis, water splitting
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/1476611
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