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Proposing Institution

Theoretische Chemie, TU München
Project Manager

Dr. Sven Krüger
Lichtenbergstr. 4
85748 Garching
Materials and processes related to heterogeneous catalysis involving heavy transition metals and the adsorption chemistry of actinides on minerals will be explored computationally by quantum chemistry methods based on Density Functional Theory (DFT). Heavy second- and third-row transition metals and their oxides play an important role as catalytic materials for a very wide range of applications in science and industry. Pertinent examples of timely interest, to be treated in this project, are the selective oxidation of alkanes by mixed metal oxides (MMO) to produce base chemicals and the photocatalytic activation of CO2. In this latter process this climate-active gas is transformed to useful chemicals which serve as alternative to fossil carbon sources, exploiting sun light for driving the conversion process. Adsorption of actinide ions on minerals is an important retardation mechanism that prevents the transport of these radioactive, poisonous elements in the environment. Quantum chemistry simulations aim at identifying preferred adsorption sites and the nature of adsorbed species, also to support on-going experimental studies. This work contributes to a fundamental thermochemical understanding as a basis for transport and environmental safety assessment models. All these topics involve model systems which are large and complex, leading to a high computational effort when one applies adequate quantum chemistry methods. In addition also the number of systems to be treated in a chemical study demands a high parallel throughput not available at common computing facilities. Two types of models will be applied in our simulations, periodic models together with a plane-wave representation of one-electron wave functions (program VASP) and “molecular” cluster models where orbitals are represented as linear combinations of Gaussian-type functions (program ParaGauss).

Impressum, Conny Wendler