In this study, Neil Tran, under the guidance of Prof. Alex Mironenko, investigates the reaction mechanisms of methanol carbonylation to acetic acid on silica-supported ultradispersed ReOx catalytic sites. Using first-principles computational methods, we challenge the common assumption that monopodal –ORe(=O)3 configurations are the key active sites. Instead, we identify ligand environments and oxidation states that drive bond formation and cleavage, revealing electronic structure fingerprints that stabilize transition states.
This project took two years to complete, and we’re thrilled to see it out in the world! Huge thanks to ACS Petroleum Research Fund for supporting this work.
Check out the full paper here: https://doi.org/10.1039/D4RE00496E