Decarbonylation and decarboxylation of propanoic acid on Pd55 clusters: a quantum chemical modeling

The reaction mechanisms of the decarbonylation and decarboxylation of propanoic acid on icosahedral and cuboctahedral clusters Pd55 were modeled in terms of the density functional theory using the PBE functional and the SBK pseudopotential. According to calculations, the hydrogen abstraction step of the decarboxylation reaction is the most sensitive to the cluster shape and proceeds more readily on the icosahedral cluster. The activation energy difference reaches a value of 4.4 kcal mol−1. In addition, the icosahedral cluster demonstrates a higher activity and selectivity toward decarboxylation compared to the cuboctahedral cluster.