Hylleraas Seminar, Mårten Ahlquist
Hylleraas seminar, hosted in Oslo
Speaker: Mårten Ahlquist
Title: Modeling Molecular Catalysis at Electrode Interfaces
Abstract: Modeling of catalytic is typically done by applying electronic structure methods to a system of a few tenths to some hundred atom models. For molecular homogenous catalysts hybrid DFT with implicit solvation corrections can be used to estimate free energies of key states, which relates to observables such as equilibrium and rate constants. While this strategy is very powerful for homogenous solution phase systems, many real catalytic systems are more complex. Electrocatalysis in particular frequently occurs at the interface of a solid electrode surface and a liquid electrolyte, under the influence of high electric fields. The situation becomes even more complicated when the catalytic material is porous and substrate and charge diffusion needs to be taken into account. Our approach for understanding catalysis under highly complex circumstances has been to use a combination of classical molecular dynamics, static DFT reaction modeling, and empirical valence bond dynamic reaction simulations. We have applied it to three areas 1) Molecular water oxidation catalysts at carbon electrodes 2) porphyrin based catalysts for CO2 reduction and 3) electrocatalytic MOFs for CO2 to CO conversion.
Due to the present situation with the COVID-19 virus, seminars will be shared between Oslo and Tromsø by using the Zoom virtual meeting system.