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Anchor group influence on molecule–metal oxide interfaces: Periodic hybrid DFT study of pyridine bound to TiO2 via carboxylic and phosphonic acid
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Physical Chemistry, Quantum Chemistry.
2005 In: Chemical Physics Letters, Vol. 415, no 4-6, 375-380 p.Article in journal (Refereed) Published
Place, publisher, year, edition, pages
2005. Vol. 415, no 4-6, 375-380 p.
URN: urn:nbn:se:uu:diva-95555DOI: 10.1016/j.cplett.2005.08.154OAI: oai:DiVA.org:uu-95555DiVA: diva2:169818
Available from: 2007-03-01 Created: 2007-03-01Bibliographically approved
In thesis
1. Computational Investigation of Dye-Sensitized Solar Cells
Open this publication in new window or tab >>Computational Investigation of Dye-Sensitized Solar Cells
2007 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Interfaces between semiconductors and adsorbed molecules form a central area of research in surface science, occurring in many different contexts. One such application is the so-called Dye-Sensitized Solar Cell (DSSC) where the nanostructured dye-semiconductor interface is of special interest, as this is where the most important ultrafast electron transfer process takes place. In this thesis, structural and electronic aspects of these interfaces have been studied theoretically using quantum chemical computations applied to realistic dye-semiconductor systems. Periodic boundary conditions and large cluster models have been employed together with hybrid HF-DFT functionals in the modeling of nanostructured titanium dioxide.

A study of the adsorption of a pyridine molecule via phosphonic and carboxylic acid anchor groups to an anatase (101) surface showed that the choice of anchor group affects the strength of the bindings as well as the electronic interaction at the dye-TiO2 interface. The calculated interfacial electronic coupling was found to be stronger for carboxylic acid than for phosphonic acid, while phosphonic acid binds significantly stronger than carboxylic acid to the TiO2 surface.

Atomistic and electronic structure of realistic dye-semiconductor interfaces were reported for RuII-bis-terpyridine dyes on a large anatase TiO2 cluster and perylene dyes on a periodic rutile (110) TiO2 surface. The results show strong influence of anchor and inserted spacer groups on adsorption and electronic properties. Also in these cases, the phosphonic acid anchor group was found to bind the dyes significantly stronger to the surface than the carboxylic acid anchor, while the interfacial electronic coupling was stronger for the carboxylic anchor. The estimated electron injection times were twice as fast for the carboxylic anchor compared to the phosphonic anchor. Moreover, the electronic coupling was affected by the choice of spacer group, where unsaturated spacer groups were found to mediate electron transfer more efficiently than saturated ones.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2007. 70 p.
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 281
Quantum chemistry, titanium dioxide, anatase, rutile, pyridine, perylene, nanostructured, interface, electronic coupling, electron injection, quantum chemistry, phosphonic acid, Kvantkemi
urn:nbn:se:uu:diva-7673 (URN)978-91-554-6820-0 (ISBN)
Public defence
2007-03-23, Häggsalen, The Ångström Laboratory, Lägerhyddsvägen 1, Uppsala, 13:15
Available from: 2007-03-01 Created: 2007-03-01 Last updated: 2010-06-09Bibliographically approved

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