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 […]