Dresden 2011 – scientific programme
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MO: Fachverband Molekülphysik
MO 34: Photochemistry
MO 34.4: Talk
Friday, March 18, 2011, 11:15–11:30, TOE 317
Theoretical study of charge-transfer processes in [Ir(ppy)2(bpy)]+ based systems for photocatalytic water splitting — •Olga Bokareva, Sergey Bokarev, and Oliver Kühn — Institut für Physik, Universität Rostock, Rostock, Deutschland
The general scheme of the homogeneous water splitting solar cell consists of separated water oxidation and water reduction half reactions employing sacrificial reagents that donate or accept electrons in the catalytic system. However, the homogenous systems are usually less active due to the complexity of the multielectron processes of water reduction. In present work, we aimed at clarifying the primary steps of charge-transfer reaction and discussing the ways to increase the efficiency of the overall process. We focused on the theoretical investigation of the iridium photosensitizer [Ir(ppy)2(bpy)]+ (ppy = phenyl pyridine and bpy = bipyridine) in the ground and lowest excited electronic states of metal-to-ligand and ligand-centred character.
To investigate the possible ways to increase the efficiency of the charge-transfer process we performed the theoretical study of the possible binding of photosensitizer with the small metal clusters Agn (n = 2÷20) and influence on the structure of the excited electronic states and electronic spectra.
The results obtained can be further used for quantum dynamics simulation of the charge-transfer processes of both solvated and adsorbed photosensitizer as well as for guidance in the interpretation of ultra-fast spectroscopic experiments on surface-deposited metal clusters.