Catalysis
We model catalysis, spectroscopy and photochemistry of molecular systems containing transition metals and also catalytic phenomena involving metal or metal-oxide clusters attached to a support, like, for example, a metal-organic framework. We focus on various classes of reactions including the conversion of natural gas from gas and vapor to liquid via hydrocarbon oligomerization or partial oxidation (alcohol formation). We utilize density functional theory- and wave function-based methods to study synthesis and catalytic reactions and aid in the characterization of the materials.
Schematic representation of the mission of ICDC: developing the next generation of supported catalysts