Ip, Chung Man (2016) Theoretical studies in dye-sensitized solar cells and photo-catalysis at metal oxide interfaces. PhD thesis, University of Warwick.

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Abstract

In this thesis we present theoretical and computational studies for the p-type and n-type dye-sensitized solar cells (DSSCs), and the photo-catalytic reduction of carbon dioxide to generate methane. For p-type DSSCs, we computed the hole injection and recombination rate at the semiconductor-dye (NiO-C343) interface based on theories applied previously for electron injection and recombination in n-type DSSCs, derived from Fermi golden rule and non-adiabatic charge transfer theory. Our analysis showed that the faster recombination in p-type in comparison to n-type was due to difference in Franck-Condon factor of the relevant transitions.

For n-type DSSCs, we devised a statistical model based on the electronic structural properties of dyes for predicting the efficiency of this device with confidence when a new dye was employed. The approach for constructing the model was QSAR-like and involved examining correlations between the efficiency of the device and a number of predictors that were properties of the dye. We also quantified the donor-π-acceptor (D-π-A) character of dyes and showed statistically that increasing the strength of this character was ineffective for improving the efficiency of n-type DSSCs.

For photo-catalytic reduction of carbon dioxide to produce methane, we studied with DFT calculations three competing reaction mechanisms on TiO2 anatase(101) proposed in literature on the basis of experimentally observed reaction intermediates. By comparing the thermodynamics of mechanisms we showed that the formaldehyde pathway was the most favorable reaction mechanism. The computational methodology employed was useful for testing mechanistic hypotheses for reactions on the surface of solid catalysts

Item Type:	Thesis (PhD)
Subjects:	Q Science > QD Chemistry
Library of Congress Subject Headings (LCSH):	Dye-sensitized solar cells., Renewable energy sources -- Materials., Solar cells., Chemical engineering -- Technological innovations.
Official Date:	July 2016
Dates:	Date Event July 2016 Submitted
Institution:	University of Warwick
Theses Department:	Department of Chemistry
Thesis Type:	PhD
Publication Status:	Unpublished
Supervisor(s)/Advisor:	Troisi, Alessandro
Sponsors:	Engineering and Physical Sciences Research Council
Format of File:	pdf
Extent:	xii, 172 leaves : illustrations
Language:	eng

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