Stuttgart 2012 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 3: Quantum Chemistry

MO 3.6: Vortrag

Montag, 12. März 2012, 15:30–15:45, V38.02

Theoretical study of Ir(III) based systems for photocatalytic water splitting — •Sergey Bokarev, Olga Bokareva, and Oliver Kühn — Institut für Physik, Universität Rostock, Rostock, Deutschland

Photocatalytic water splitting into hydrogen and oxygen is a very attractive direction in the search for new energy sources. One of the schemes for a homogeneous water splitting solar cell involves an Ir(III) containing photo-sensitizer, a Fe(II) catalyst, and the sacrificial reductant [1]. In the present work, we focused on the first stage of the process involving the structure of the ground and lowest excited electronic states of [Ir(ppy)2(bpy)]+ and a number of derivatives in oxidized and reduced forms and their interaction with a sacrificial reductant. Based on the results of TDDFT (LC-BLYP) and CASSCF calculations we assigned the bands in the UV-Vis absorption spectrum and proposed a scheme for the photophysical and photochemical processes involving the lowest excited states of Ir(III) photosensitizers. 1. F. Gärtner et al. Angew. Chem. Int. Ed. 2009, V. 48, P. 9962.