SKM 2023 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 53: Charged Soft Matter, Polyelectrolytes and Ionic Liquid

CPP 53.8: Vortrag

Donnerstag, 30. März 2023, 17:15–17:30, ZEU 255

Understanding Electron Hopping Mechanism in Organic Radical Batteries — •Souvik Mitra1, Andreas Heuer2, and Diddo Diddens31University of Muenster — 2University of Muenster — 3University of Muenster

In recent years, there has been an increasing interest in organic radical batteries (ORBs) due to their potentially high power density and availability of Cobalt free cathode materials [1]. Understanding charge transport in ORBs is still an open question due to the disordered behavior of the organic environment [2]. To understand the fundamental mechanism associated with charge hopping and ion transport we use reactive step MD (rs@md) [3]. The rs@md technique accounts for charge transfer reactions in classical MD simulation based on the rates of these reactions. We calculate these rates using the Marcus theory [4]. In this contribution, we explicitly study the Marcus curve for the TEMPO molecule (a very common redox component used in ORBs) in presence of various solvents and salts. We also study the Marcus coupling using quantum methods such as Frontier Molecular Orbital (FMO) [5] and Complete Active Space Self Consistent Field (CASSCF) [6] theories.

[1] Kemper et al., J. Phys. Chem. C 2014, 118, 17213-17220. [2] Kemper et al., J. Phys. Chem. C 2016, 120, 25639-25646. [3] Bidermann et al., J. Chem. Theory Comput. 2021, 17, 2, 1074-1085. [4] Marcus, R.A, J. Chem. Phys. 1956, 24, 5, 966-978. [5] Baumeier et al., Phys. Chem. Chem. Phys., 2010, 12, 36, 11103-11113. [6] Blancafort et al., J. Phys. Chem. C 2006, 110, 20, 6426-6432.

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