S. Schweizer, R. Chaudret, T. Spyriouni, J.J. Low, L. Subramanian
Keywords: porous catalyst, molecular dynamics, simulation
Summary:Porous solid materials are central to various application areas. Due to their specific structural features, they are often used in catalysis, as storage material for hydrogen or small molecules, or as molecular sieves, but they have also become increasingly important as advanced materials in other sectors, for examples as electrode materials or in biomedical applications. Here, we will present computational studies on Raney Nickel, a porous catalyst typically used for hydration reactions of complex molecules. Since the structure is a fundamental property and influences the function of the catalyst, we will present the workflow which we have developed for creating realistic models of amorphous nanoporous materials using molecular dynamics simulations. This workflow can be applied to other porous materials. In addition, the influence of the alloy composition, the initial structure of the precursor, and the composition of the final catalyst on the structural properties has been systematically investigated. Our results suggest a stabilizing influence of remaining aluminum in the final precursor. The catalytic system has been further characterized by thermodynamic modeling. The solubility of hydrogen in the reactant mixture was studied for gaining information about the best possible reaction conditions.