CASUS Institute Seminar, Dr. Pouya Partovi-Azar,  Leader Junior Group “Simulation of Energy Materials”, Theoretical Chemistry, Martin Luther University Halle-Wittenberg, Germany

Abstract of the talk// In this talk, Pouya will first outline the theoretical machinery his group uses for materials characterization. The machinery involves classical and quantum-mechanical investigation of structural dynamics of materials, complemented with vibrational spectroscopy simulations at finite temperatures. The latter enables a direct comparison with the experimental measurements, and therefore, helps with validation of theoretical predictions. It also serves as a tool for interpretation of experimentally observed features.

He will demonstrate the capabilities of the aforementioned approach in three sulfur-based cathodes for lithium-sulfur batteries, namely orthorhombic alpha-sulfur, sulfur/1,3-diisopropenylbenzene copolymer, and sulfur/N-terminated graphene nanoribbons. Apart from kinetics and thermodynamics of lithiation reactions, the focus will be set on Raman spectroscopic fingerprints of the above cathodes as a function of depth of discharge, with the aim to connect the theoretical predictions with operando measurements.

In the end, Pouya will mention the team’s strategy to employ such information on local cathode structures to study structural changes as well as spectroscopic signatures of large-scale, realistic cathodes during discharge. The aim is to single out factors that could lead to slow/incomplete utilization of active material, resulting in a limited cathode capacity. This will provide a perspective towards increasing the efficiency of lithium-sulfur batteries by optimizing the morphology of sulfur cathodes, and will serve as an attempt at understanding the complex process of battery aging at an atomistic level.

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