3D printed scaffolds for catalytic hydrogenation reactions in flow

In this project, new catalytic reactors will be designed using topological optimization approaches which consider multi-physics effects such as heat/mass transfer coupled with chemical kinetics (using COMSOL Multiphysics). A range of different architectures will be investigated, depending on the parameters that need to be optimised. 3D printing will be performed using different metals on a Concept Laser mLab cusing direct metal laser sintering machine, available in the Department of Mechanical Engineering at Imperial College. Here, laser sintering parameters can be controlled to introduce bulk porosity into the scaffold structures, with X-ray computed tomography used to measure the resulting microstructural properties of the reactors. Hydrogenation studies will be carried out in flow using a Phoenix Flow Reactor, available at ROAR, which allows easy variation of the reaction parameters such as temperature, pressure, flow rate etc. Hydrogenation reactions will be optimised in terms of activity and product selectivity. In the example shown above, hydrogenation proceeds stepwise form NEC to H12-NEC, via intermediates H4- and H8-NEC, all with their individual hydrogenation kinetics. Hydrogenation reactions will be extended to other substrates such as DBT or entirely novel LOHC substrates. While aspects of flow dynamics are incorporated with the COMSOL software, an optional aspect of the project is modelling of the flow dynamics in the system using CFD, in order to optimize the design of the support. This would be suitable for students with a chemical engineering background and experience in CFD modelling.