While the primary role of supports in catalysis is to immobilize the metal particle, some supports may significantly enhance the activity of the catalyst. First-principles investigations into the full reaction cycle in the Suzuki reaction using first row transition metal (Ni, Fe, and Cu) clusters reveals the activation energies of the reaction steps. Our studies find that the electronic properties of the metal cluster are significantly modified after depositing them on defected graphene. The metal cluster and the defected graphene form a charge donor and acceptor pair which stabilize the metal cluster and lowers the electron donating ability of the metal cluster. The activation energies in the electron withdrawing steps are significantly lowered due to the defected graphene support. We evaluate the potential for supported Ni catalysts to replace Pd catalysts by tuning the cluster size, defect size, and composition.

Effect of graphene support on the activity of first-row transition metal clusters for cross-coupling reactions

255th National Meeting (2018)

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