Project Details
Projekt
Computational modelling of catalytic processes and screening of MOST compounds
Applicant
Professorin Dr. Doreen Mollenhauer
Subject Area
Theoretical Chemistry: Molecules, Materials, Surfaces
Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
Term
since 2023
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 496207555
When developing storage technologies based on MOST, it is essential to understand the underlying MOST couples in detail to optimize the storage energy, control the energy barriers and tune the catalytic energy release. This project will focus on the fundamental understanding of the ground state processes that occur for MOST systems. We will therefore develop and screen MOST systems as well as investigate surface-driven catalytic processes and the influence of intra- and intermolecular non-covalent interactions on MOST properties. For this purpose, we will describe individual molecules, interacting molecules, surfaces and solid states structures using the methods of theoretical chemistry, material modelling and machine learning to gain structural, energetic and property-related insights into MOST systems. To this aim, we will perform screening studies to optimise the molecular design and derive structure-property-relationships (work package 1). We will also investigate the reaction mechanisms of heterogeneously catalysed energy release in MOST couples to gain fundamental understanding of adsorption structures and reaction mechanisms (work package 2). In addition, we will explore the influence of interactions between MOST molecules and between MOST molecules and shell-structures of nanoparticles on MOST key parameters (work package 3). With these research directions, the project aims to address three key questions: (i) Can we derive structure-property relationships for specific MOST couples through screening investigations using quantum chemical methods and machine learning tools to guide the synthesis and optimisation of multiple molecular parameters? (ii) What are the fundamental reaction pathways at the interface during heterogeneously catalysed energy release and electrochemically triggered reactions? (iii) How can environmental effects on MOST couples be understood and used to optimise MOST properties? Our project will play an important role in FOR MOST by providing design strategies for tailor-made MOST molecules with optimised properties, a fundamental understanding of the reaction mechanism of MOST systems in contact with catalysts and surfaces and fundamental concepts to use non-covalent interactions to tailor and optimize the performance of MOST systems.
DFG Programme
Research Units
