Determining rate dominant steps and synergistic effects in heterogeneous catalytic reactions using nano-porous supports

Catalysts embedded in porous structures are widely used in materials research and industry. Understanding the dominant step of catalytic chemical reaction rate is crucial for the development of such catalysts. However, the coupling of mass transport and kinetic effects with reactions presents a significant computational challenge. Here, we show that by using a Lattice Boltzmann approach we can develop a model that will allow us to include kinetic effects such as adsorption and desorption of reactants/products, mass transport bottlenecks in the support, and possible pore blocking effects. Further, we show that our model can be used to determine possible synergistic interactions when bi-metallic catalysts are used. We use a model system composed of Ni-Pt bimetallic catalysts, that are used to catalyze the reverse water gas shift reaction and methanation through a nanostructured support as an case study for our approach. We compare our results to experimental results and show that our model can be used to explain synergistic effects in this system.