15 For other zeolites, the Au and Au-Pd clusters in a Td structure inside the TS-1 zeolite were studied with the hybrid quantum-mechanics/molecular-mechanics (QM/MM) approach.16 The Pd clusters with various cluster sizes in MOR zeolite were used to study the adsorption of the NO molecule using periodic calculations.17 However, the theoretical studies on the coupling reaction in Pd-zeolite have never been reported.