Investigation of the Suzuki-Miyaura cross-coupling reaction on a palladium H-beta zeolite with DFT calculations.

ABSTRACT: Metal or metal cluster-doped zeolites catalyse a wide variety of reactions. In this work, a coupling reaction between bromobenzene and phenylboronic acid to yield biphenyl with the Pd-H-Beta zeolite catalyst was investigated with density functional theory (DFT) calculations. Utilizing a model system with tetrahedral Pd₄ clusters within the H-Beta zeolite, it was demonstrated that the catalyst exhibited notable reactivity by effectively reducing the activation energy barrier for the reaction. Our investigation revealed that the zeolite framework facilitated electron transfer to the Pd cluster, thereby increasing the reaction activity. The coupling reaction was shown to be exothermic and comprise three main steps: oxidative addition of bromobenzene (C₆H₅Br),

SUBMITTER: Boekfa B 

PROVIDER: S-EPMC10770145 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature