Guiglion, P;
Berardo, E;
Butchosa, C;
Wobbe, MC;
Zwijnenburg, MA;
(2016)
Modelling materials for solar fuel synthesis by artificial photosynthesis; predicting the optical, electronic and redox properties of photocatalysts.
Journal of Physics: Condensed Matter
, 28
(7)
, Article 074001. 10.1088/0953-8984/28/7/074001.
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Abstract
In this mini-review, we discuss what insight computational modelling can provide into the working of photocatalysts for solar fuel synthesis and how calculations can be used to screen for new promising materials for photocatalytic water splitting and carbon dioxide reduction. We will extensively discuss the different relevant (material) properties and the computational approaches (DFT, TD-DFT, GW/BSE) available to model them. We illustrate this with examples from the literature, focussing on polymeric and nanoparticle photocatalysts. We finish with a perspective on the outstanding conceptual and computational challenges.
| Type: | Article |
|---|---|
| Title: | Modelling materials for solar fuel synthesis by artificial photosynthesis; predicting the optical, electronic and redox properties of photocatalysts |
| Location: | England |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1088/0953-8984/28/7/074001 |
| Publisher version: | http://dx.doi.org/10.1088/0953-8984/28/7/074001 |
| Language: | English |
| Additional information: | © 2016 IOP Publishing Ltd. Original content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. |
| 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/1474929 |
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