(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.
(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.
