Microkinetic Modeling of Acetone Hydrogenation Over Different Metal Surfaces With and Without Lateral Interactions in Julia
Date of Award
Master of Science (MS)
Biomedical and Chemical Engineering
Bond, Jesse Q.
Heterogeneous Catalyst, Hydrogenation, Lateral Interactions, Microkinetic modeling, Platinum, Ruthenium
Chemical Engineering | Engineering
Biomass conversion into near net zero carbon emission fuels as well as intermediates for other products is just one of the technologies that will help reduce the use of fossil fuels. When biomass is being converted to useful products the intermediate steps are often oxygen rich with carbonyl groups. These are further processed using metal catalysts such as platinum and ruthenium. Microkinetic modeling allows for these catalysts to be studied under various operating conditions. Previously hydrogenation of acetone over platinum and ruthenium was studied using algebraic models without lateral interactions with step 3 and 4 being rate determining for Pt and step 4 being rate determining for Ru. ODE models without lateral interaction were created using the Julia programming language and achieved the same results as the previously published papers. It takes 10 ms to run the MKM on 185 data points. The same models were then adapted to use a bulk lateral interaction model resulting in Pt's RDS changing to step 4 and Ru's being step 4 and 1 because step 1s reversibility wasn't at unity anymore. Pt's RDS became 4 because step 3's activation entropy was insensitive up to unrealistic values, so it was fixed to 0. The ruthenium result is discounted because not enough data is present to regress the Ru data properly which is shown by a confidence interval 13 times larger than the value of the acetone lateral interaction coefficient. Comparing the effective activation energy of the overall reaction reveals a similar prediction without lateral interactions for both Pt and Ru, but with lateral interactions the effective activation energy is off by half of the ones measured experimentally. This is probably because this LI model over predicts lateral interactions.
Hadzic, Emir, "Microkinetic Modeling of Acetone Hydrogenation Over Different Metal Surfaces With and Without Lateral Interactions in Julia" (2022). Theses - ALL. 630.