Computational studies of the interactions of I- and I3- with TiO2 clusters: Implications for dye-sensitized solar cells

Abu Asaduzzaman, Georg Schreckenbach

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12 Scopus citations


First principle density-functional theory calculations have been carried out on the interaction of I- and I3- with TiO2 anatase surfaces, modeled by finite clusters that range in size from 48 to 180 atoms. The total energy per TiO2 unit and the HOMO-LUMO gaps decrease with increasing the size of the clusters. Both redox species (I- and I3-) are strongly adsorbed on the TiO2 surface with the adsorbtion of I- being stronger. Adsorption of triiodide leads to its dissociation. The positions of the HOMO and LUMO of the adsorbed systems shift negatively from their respective cluster values. Solvation effects have been modeled using the CPCM model. Introducing solvent reduces the shifting of HOMO and LUMO. Implications for dye-sensitized solar cells (DSSC) are discussed. Both the HOMO-LUMO shifting and the strong adsorption might affect the performance of the cell. Graphical Abstract: I3- dissociates upon adsorption but I- adsorbs strongly[Figure not available: see fulltext.]

Original languageEnglish (US)
Pages (from-to)199-208
Number of pages10
JournalTheoretical Chemistry Accounts
Issue number2
StatePublished - May 1 2011

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry


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