Based on insights from computational chemistry calculations, we will discuss the ability of polymers to act as water splitting photocatalysts for the production of renewable hydrogen from water and sunlight. Using poly(p-phenylene)1, phenylene based co-polymers,2,3 and carbon nitride4 as examples, we will highlight the important role of exciton dissociation in this class of materials,5 as well as examine why water oxidation, with polymeric photocatalysts, is difficult.1,4 We will finish our presentation with a discussion of the first results of our systematic computational exploration of (co-)polymers that can oxidise water and an analysis which polymer properties to target when developing new polymers for water splitting photocatalysis. 1. Guiglion, P.; Butchosa, C.; Zwijnenburg, M.A. J. Mater. Chem. A 2, 11996, 2014. 2. Sprick, R.S.; Jiang, J.X.; Bonillo, B.; Ren, S. Ratvijitvech, T.; Guiglion, P.; Zwijnenburg, M.A; Adams, D.J.; Cooper, A.I. J. Am. Chem. Soc. 137, 3265, 2015. 3. Sprick, R.S. Bonillo, B.; Clowes, R.; Guiglion, P.; Zwijnenburg, M.A.; Adams, D.J.; Cooper, A.I. submitted, 2015. 4. Butchosa, C.; Guiglion, P.; Zwijnenburg, M.A. J. Phys. Chem. C 118, 24833, 2014. 5. Guigion, P; Berardo, E.; Butchosa, C.; Wobbe, M.C.C.; Zwijnenburg, M.A. accepted for publication in J. Phys. Condens. Matter, 2015.

Computational screening of polymers for water-splitting photocatalysis

251st National Meeting (2016)

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