Molecular catalysts at interfaces

SNIC 2019/3-284


SNIC Medium Compute

Principal Investigator:

Mårten Ahlquist


Kungliga Tekniska högskolan

Start Date:


End Date:


Primary Classification:

10407: Theoretical Chemistry

Secondary Classification:

10403: Materials Chemistry

Tertiary Classification:

10402: Physical Chemistry



This is an application for a prolongation of the recent allocation. Our studies of catalyst at interfaces took a huge leap forward during the time, and the resources at Beskow were crucial for this progress. We used the allocation mainly in the beginning since we had some technical problems that are now solved, and we will from now on run mcuh more jobs. The project is a ground breaking study of large molecular catalyst at carbon-water interfaces. We are currently finalizing the first report and see huge potential for the developed methodology in studies of systems where both theory and expermimental techniques have had very limited capabilities before. Most of the computations were run by one of my PhD students (Shaoqi Zhan). I have now recruited one more PhD student and two more are coming in, and our need for computational time is increasing. 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.