A Computational Model of Catalyzed Carbon Sequestration

This research explores the feasibility of catalysis-based carbon sequestration by efficiently and accurately modeling the underlying chemical reactions and using this model to identify optimal operating conditions. We employ established and novel computational methods to calculate the Arrhenius rate constants required to model the chemical reactions as a coupled system of differential equations and implement this model for carbon sequestration over a palladium catalyst. This approach allows us to explore the behavior of the system for a variety of temperatures, pressures, feed-gas compositions, and catalysts and thereby optimize the amount of carbon sequestered. We discuss trends in the distribution of reaction products as a function of these variables. Preliminary results for this system and previously published results for similar systems indicate that this method can be scaled to accurately predict the efficacy of such systems for carbon sequestration.