Universität Stuttgart
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Item Open Access High‐performance magnesium‐sulfur batteries based on a sulfurated poly(acrylonitrile) cathode, a borohydride electrolyte, and a high‐surface area magnesium anode(2020) Wang, Peiwen; Trück, Janina; Niesen, Stefan; Kappler, Julian; Küster, Kathrin; Starke, Ulrich; Ziegler, Felix; Hintennach, Andreas; Buchmeiser, Michael R.Post‐lithium‐ion battery technology is considered a key element of future energy storage and management. Apart from high gravimetric and volumetric energy densities, economic, ecologic and safety issues become increasingly important. In that regards, both the anode and cathode materials must be easily available, recyclable, non‐toxic and safe, which renders magnesium‐sulfur (Mg-S) batteries a promising choice. Herein, we present Mg-S cells based on a sulfurated poly(acrylonitrile) composite cathode (SPAN), together with a halogen‐free electrolyte containing both Mg[BH4]2 and Li[BH4] in diglyme and a high‐specific surface area magnesium anode based on Rieke magnesium powder. These cells deliver discharge capacities of 1400 and 800 mAh/gsulfur with >99 % Coulombic efficiency at 0.1 C and 0.5 C, respectively, and are stable over at least 300 cycles. Energy densities are 470 and 400 Wh/kgsulfur at 0.1 C and 0.5 C, respectively. Rate tests carried out between 0.1 C and 2 C demonstrate good rate capability of the cells. Detailed mechanistic studies based on X‐ray photoelectron spectroscopy and electric impedance spectroscopy are presented.Item Open Access Thin film growth and structural investigation of DyBa2Cu3O7-δ(2020) Putzky, Daniel; Keimer, Bernhard (Prof. Dr.)Item Open Access Spin-orbital entanglement and molecular orbital formation in 4d and 5d transition metal oxides(2020) Krajewska, Aleksandra; Takagi, Hidenori (Prof. Dr.)Item Open Access Impact of point defects on reaction kinetics of systematically doped ceria(2020) Schaube, Maximilian; Maier, Joachim (Prof. Dr.)This thesis investigates the interplay between ionic and electronic point defects such as oxygen vacancies, electrons or holes, and the catalytic activity for heterogeneous reactions, in particular oxygen exchange, carbon monoxide and methane oxidation. The importance of point defects for reaction kinetics is demonstrated for more than 30 differently doped ceria, strontium titanate and zirconia samples, whereby the focus is set in doped ceria. Fundamental relationships between catalytic activity and defect chemistry are elucidated emphasizing the importance of defect chemistry in heterogeneous catalysis.Item Open Access Proton conducting electrolytes for ceramic fuel cells(2020) Huang, Yuanye; Maier, Joachim (Prof. Dr.)Item Open Access A real-time algorithm for FCIQMC(2020) Guther, Kai-Simon; Alavi, Ali (Prof. Ph.D.)New developments of the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method for solution of the time-dependent Schrödinger equation are investigated and a systematically improvable algorithm to obtain spectral functions via the FCIQMC framework is presented. Further, the implementation of an explicitly correlated method within the conventional FCIQMC method and its application is discussed.Item Open Access Structural and magnetic properties of low-dimensional quantum antiferromagnets(2020) Golubev, Aleksandr; Dinnebier, Robert (Prof. Dr.)