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Solvent Dependence of the Electronic Structure of I- and I-3(-)
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
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2014 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 118, no 11, 3164-3174 p.Article in journal (Refereed) Published
Abstract [en]

We present synchrotron-based I4d photoelectron spectroscopy experiments of solutions from LiI and LiI3 in water, ethanol, and acetonitrile. The experimentally determined solvent-induced binding energy shifts (SIBES) for the monatomic I- anion are compared to predictions from simple Born theory, PCM calculations, as well as multiconfigurational quantum chemical spectral calculations from geometries obtained through molecular dynamics of solvated clusters. We show that the SIBES for I- explicitly depend on the details of the hydrogen bonding configurations of the solvent to the I- and that static continuum models such as the Born model cannot capture the trends in the SIBES observed both in experiments and in higher-level calculations. To extend the discussion to more complex polyatomic anions, we also performed experiments on I-3(-) and I-/I-3(-) mixtures in different solvents and the results are analyzed in the perspective of SIBES. The experimental SIBES values indicate that the solvation effects even for such similar anions as I- and I-3(-) can be rather different in nature.

Place, publisher, year, edition, pages
2014. Vol. 118, no 11, 3164-3174 p.
National Category
Natural Sciences
URN: urn:nbn:se:uu:diva-223887DOI: 10.1021/jp500533nISI: 000333381800039OAI: oai:DiVA.org:uu-223887DiVA: diva2:715584
Available from: 2014-05-05 Created: 2014-04-28 Last updated: 2016-04-20Bibliographically approved
In thesis
1. Interfaces in Dye-Sensitized Solar Cells Studied with Photoelectron Spectroscopy at Elevated Pressures
Open this publication in new window or tab >>Interfaces in Dye-Sensitized Solar Cells Studied with Photoelectron Spectroscopy at Elevated Pressures
2014 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

With an increasing demand for renewable energy sources, research efforts on different solar cell technologies are increasing rapidly. The dye-sensitized solar cell (DSC) is one such technology, taking advantage of light absorption in dye molecules. The liquid based DSC contains several interesting and important interfaces, crucial for the understanding and development of the solar cell performance. Examples of such interfaces include dye-semiconductor, electrode-electrolyte and solute-solvent interfaces. Ultimately, complete interfaces with all these components included are of particular interest. One major challenge is to understand the key functions of these systems at an atomic level and one way to achieve this is to use an element specific and surface sensitive tool, such as photoelectron spectroscopy (PES). This thesis describes the use and development of PES for studying interfaces in the DSC.

The materials part of the thesis focuses on interfaces in DSCs studied with PES and the methodology development parts focus on methods to use PES for investigations of solvated heterogeneous interfaces of interest for photoelectrochemical systems such as the DSC. More specifically, beginning with standard vacuum techniques, dye molecules bound to a semiconductor surface have been studied in terms of energy level alignment, surface coverage and binding configuration. To increase the understanding of solvation phenomena present in the liquid DSC, liquid jet experiments have been performed in close combination with theoretical quantum calculations. As a step towards an in-situ method to measure a complete, functioning (in operando) solar cell, methodology development and measurements performed with higher sample pressures are described using new high pressure X-ray photoelectron spectroscopy techniques (HPXPS).

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2014. 75 p.
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1173
Dye-sensitized solar cells, interfaces, solvation, photoelectron spectroscopy, HPXPS, HP-HAXPES, liquid jet
National Category
Physical Chemistry
Research subject
Chemistry with specialization in Physical Chemistry
urn:nbn:se:uu:diva-230855 (URN)978-91-554-9022-5 (ISBN)
Public defence
2014-10-17, Häggsalen, Ångström laboratory, Uppsala, 10:15 (English)
Available from: 2014-09-25 Created: 2014-08-31 Last updated: 2015-01-23

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Eriksson, Susanna K.Hagfeldt, AndersRensmo, Hakan
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