I presented work from my postdoc at Chalmers University in a virtual talk at the American Chemical Society (ACS) Fall meeting.

In this talk, I discussed the first-principles-informed, flow-informed, two-parameter microkinetic model we developed to describe CO oxidation on copper nanoparticles in nanoreactors of different geometries. We developed a tanks-in-series model for different model reactor geometries, informed by finite-volume simulations of the flow profiles. Using experimental data obtained in our reactors to fit the rates of copper oxidation and reduction in one of the model reactors, and DFT parameters for all other barriers and reaction energies, we were able to obtain good agreement with the experimentally observed activity and structural changes in another model reactor.

The paper has recently been accepted by Nature Communications.