SKM 2023 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 43: Organic Electronics and Photovoltaics III (joint session CPP/HL)
CPP 43.11: Talk
Thursday, March 30, 2023, 12:15–12:30, GÖR 226
Atomistic insights on the electrode material CuDEPP — •Christoph Jung1,2 and Timo Jacob1,2 — 1Universität Ulm, Institut für Elektrochemie, Ulm, Germany — 2HIU, Ulm, Germany
Devices for electrical energy storage need to provide high energy yields as well as output power while at the same time guaranteeing safety, low costs and long operation times. The porphyrin CuDEPP [5,15-bis(ethynyl)-10,20-diphenylporphinato]copper(II) is a promising electrode material for various battery systems both as anode or cathode. CuDEPP combines the positive properties of lithium ion batteries (high energy density) with those of a supercapacitor (fast electron release and absorption). While its functionality has been demonstrated experimentally, there had been no atomistic information as to why CuDEPP expresses these interesting properties or how the incorporation of ions affects its structure. Starting with the smallest possible unit (i.e. a single molecule) we successively increased the spatial dimensionality of the structure by studying: a) di- and trimers, b) molecular stacking in a 1D chain, c) extending these chains to planar CuDEPP sheets and finally c) a three-dimensional extended polymer structure. Combining the individual results of the molecule, the chain, the plane and the extended polymer lead to a comprehensive and consecutive understanding of the CuDEPP system. Afterwards the insertion (or intercalation) of different ions (including Li, Mg and Na) has been studied. Based on the optimal ion intercalation structure, discharge voltage curves have been calculated and compared to experimental measurements.