Adsorption configurations (along the [10-1] direction on the left, on the right along the  direction) for the anatase (101)-electrolyte system; iodine atoms are shown in purple, titanium atoms in grey, and oxygen atoms in red.
Electronic half-lives, Γ, for the electrolytes considered: I3 − (blue line), I2 (red line), and I2 − (green line).
Recombination half-lives as a function of the applied bias potential for I2 (red lines) and I3 − (blue lines). The experimental range is between the horizontal lines. Panel (a) shows the dependence on the parameter E C (= −4.24 eV, empty symbols, = –4.13 eV, full symbols) with electrolyte concentration [I3 −] = 0.05 mol dm−3 and [I−] = 0.75 mol dm−3. Panel (b) reports the dependence on the electrolyte concentration keeping E C = −4.24 eV; + symbols and × symbols indicate CRE to I3 − and I2 respectively with concentrations [I3 −] = 0.05 mol dm−3 and [I−] = 0.3 mol dm−3. Empty symbols are obtained for [I3 −] = 50 mol dm−3 and [I−] = 450 mol dm−3.
Recombination half-life for I2 − as a function of the conduction band edge for selected values of the quasi-Fermi level, horizontal lines indicate experimental values for recombination at high electron concentration and dismutation reactions, values employed for the quasi-Fermi levels E f,n are reported next to each line.
Recombination half-lives as a function of the conduction band edge. Labels in figure refer to the species present at the interface. E f,n has been set equal to −4.41 eV for all electrolytes.
Molecular parameters for the electrolytes considered. The internal reorganisation energy for I2 − is set equal to its dissociation energy. The total reorganisation energy has been calculated as λ = λ int + 0.5 × λ ext .
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