Speaker
Description
We present the development of a new ReaxFF reactive force field parametrization tailored for modelling CO₂ hydrogenation on ruthenium-functionalized zeolites. The force field is based on the CHOAlSi ReaxFF parameters and was reparametrized using extensive DFT data from a prior study, which characterized key elementary steps leading to CO, CH₄, CH₃OH, CH₂O and HCOOH gas products on a single Ru atom embedded in silicalite (Ru₁@S-1). Parameter optimization was carried out using the ParAMS module within the Amsterdam Modeling Suite, targeting accurate reproduction of DFT-calculated reaction energies, geometries and transition states [1]. The resulting force field was validated against the DFT dataset and employed in reactive molecular dynamics simulations to investigate product distributions under controlled temperature, pressure and CO₂/H₂ partial pressures. Additionally, the influence of increasing Ru loading on catalytic performance was explored. This work provides a transferable and computationally efficient tool for studying complex reaction networks in Ru-zeolite catalysts
