Wang Wen-Lu, Zhang Zhi-Chao, Wang Wei-Huang, Ni Bi-Lian, Sun Wei-Ming
Higher Educational Key Laboratory for Nano Biomedical Technology of Fujian Province, Fujian Key Laboratory of Drug Target Discovery and Structural and Functional Research, School of Pharmacy, Fujian Medical University, Fuzhou, Fujian 350122, People's Republic of China.
J Phys Chem A. 2025 Jul 24;129(29):6581-6592. doi: 10.1021/acs.jpca.5c02579. Epub 2025 Jul 10.
Exploring low-cost and high-activity cluster catalysts for the Suzuki-Miyaura (SM) reaction based on the intriguing superatom concept is of great interest. To achieve this goal, a series of MgM ( = Sc-Zn) clusters have been obtained via the rational design and random search in this study. The superatom identities of these MgM clusters are guaranteed by their compact tetrahedral structures, high stability, and superatomic configurations. The performance of these MgM superatoms in adsorbing benzene halides as well as catalyzing the oxidative addition, transmetalation, and reductive elimination steps of the SM reaction was evaluated step by step to screen out feasible catalysts for the SM reaction. Finally, MgNi was selected as the best superatom catalyst for the SM reaction among these MgM superatoms in view of its low rate-limiting energy barrier of 24.94 kcal/mol, which is even lower than that of 26.35 kcal/mol for MgPd. Moreover, the catalytic performance of MgNi deposited on a graphitic carbon nitride (g-CN) in the rate-limiting step of the SM reaction was assessed to confirm the practical application of this superatom in the catalysis of the SM reaction. This study not only provides cheap replacement catalysts of noble metals for SM reaction, but also intrigues researchers' interests to further extend the practical application of superatom clusters in catalyzing other C-C coupling reactions.
