The nature of catalytic species in the Wacker oxidation process-A review

Abstract

Abstract The catalytic structure of the Wacker process is matter of debate. It is monomer or dimer complex in the Wacker oxidation of ethene. In this paper, we studied catalytic nature of the Wacker oxidation process. We employed rare event technique such as metadynamics simulation. We used Pd-Cu and Pd-Pd dimer complex as the initial structure. Our simulations show that Pd-Cu and Pd-Pd dimer complexes are getting hydrolysed to give monomeric complex. The barriers of Pd-Cu and Pd-Pd dimer complexes to hydrolysis are lower than the reactions with ethene ligand. Hence, the nature of catalytic complex in the Wacker oxidation is the monomeric complex of Pd.