Molecular catalysts at interfaces
The established distinction is becoming blurred between homogeneous catalysis, where the catalyst is dissolved in a solvent, and heterogeneous catalysis, where the catalyst is a solid reacting with gaseous or liquid reactants. Molecular catalysts attached to surfaces have advantages from both worlds, bur are notoriously difficult to model. Neither periodic or molecular DFT methods are suitable. We have therefore developed classical models based on for simulation in Gromacs and the reactive force field (ReaxFF) methods to be able to simulate such catalysts under realistic conditions, taking into account the environment of the interface. We will use Gromacs and LAMMPS and the system sizes will be significant (20k-1M atoms), which is well suited for the Beskow computing environment. The calculations will be combined with quantum chemical computations and EVB simulations, but these will be run on systems better suited for this purpose.