Molecular catalysts at interfaces

Dnr:

SNIC 2017/1-211

Type:

SNAC Medium

Principal Investigator:

Marten Ahlquist

Affiliation:

Kungliga Tekniska högskolan

Start Date:

2017-05-01

End Date:

2017-11-01

Primary Classification:

10407: Teoretisk kemi

Secondary Classification:

10403: Materialkemi

Tertiary Classification:

10402: Fysikalisk kemi

Webpage:

https://www.kth.se/profile/ahlqui/

Allocation

Abstract

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.