Data-driven synthetic chemistry and catalyst design
Contact person: Unni Olsbye
Keywords: catalysis, chemistry, nanoporous, organometallic chemistry
Research groups: Center for Materials Science and Nanotechnology, Catalysis Section, Theoretical Chemistry, Hylleraas Centre for Quantum Molecular Sciences
Department of Chemistry
Catalysis and controlled chemical reactivity are key enabling technologies to meet the UN sustainability goals. For example, microporous materials such as zeolites, zeotypes, and hybrid organic-inorganic metal organic frameworks hold great potential for further developments within e.g. separation and catalysis for sustainable development. Likewise, organometallic chemistry and improved synthesis routes are crucial for the discovery of new compounds. We investigate the fundamentals of this chemistry through a comprehensive experimental workflow involving synthesis, advanced characterization, performance testing, and mechanistic investigations. Data-driven models, spanning from quantum chemistry at the molecular scale to macroscopic transport-reaction models at the reactor scale, are essential for novel breakthroughs. Research proposals should seek to employ data science to enhance experimental activities and may span several methodological approaches within this scope, as well as a number of application domains.
Methodological research topics:
- Multiscale modeling of catalytic and separation processes
- Digital twins of functional microporous materials
- Advanced experimental design and combinatorial synthesis
- Quantum chemistry
- Reaction kinetics and diffusion models
- Synchrotron methods and data handling
Topics from natural sciences or technology:
- Heterogeneous catalysis related to hydrocarbon transformations
- Carbon capture and utilization
- Photo- and electrocatalysis
- Main group organometallics
Mentoring and internship will be offered by a relevant external partner.