Integrated kinetics-computational fluid dynamic-optimization for catalytic hydrogenation of CO2 to formic acid

Abstract

As enormous research findings indicate, carbon dioxide (CO2) can be converted to important products such as formic acid using catalytic hydrogenation of CO2 technologies. In this work a three-dimensional computational fluid dynamic (CFD) reactor model for the catalytic hydrogenation of CO2 to formic acid in the presence of triethylamine and water was developed, and the nature of the flow and reaction occurring inside the reactor was demonstrated. A kinetic model which estimates kinetic rate expressions was also developed and validated using experimental data. The kinetic parameters from the kinetic model were used as reaction source terms for the CFD reactor model development. Sensitivity analyses were performed on the design variables by integrating the ki-netic parameters from the developed kinetic model. The Bayesian optimization algorithm was used to optimize the catalytic CO2 hydrogenation reactor. The optimal design was acquired, and the CO2 conversion increased by 32.6% compared to the initial base case. An optimized reactor design was proposed for the catalytic hydroge-nation of CO2 to formic acid within a catalytic trickle-bed reactor based on the integration of reaction kinetic modeling and CFD analysis. The integrated kinetic-CFD-optimization framework proposed in this work was effectively applied to the catalytic CO2 hydrogenation reactor and the results reported on this work could give important design and operational insight to the further development of catalytic CO2 hydrogenation reactors for CO2 to formic acid conversion in carbon capture and utilization applications.