[Just Published]
Thrilled to share our latest publication: “Theoretical Design of Higher Performance Catalysts for Ethylene Polymerization Based on Nickel–α diimine”
In this study, we used density functional theory (DFT) to explore the mechanistic and electronic factors governing the performance of Ni–α-diimine catalysts in ethylene polymerization. By comparing a series of transition metal complexes (M = Mn, Fe, Co, Ni, Cu, Zn, Ru, Rh, Pd, Ag, Cd), we uncovered distinct clusters of catalytic behavior.
🔍 Key Highlights:
-Ni(II) served as a reference model due to its high coordination and activation free energies.
-Three catalyst clusters were identified based on binding strength and activation barriers.
-Mn(II), Rh(II), Pd(II), Fe(II), and Ru(II) showed strong potential as high-performance catalysts.
🧪 These insights offer a rational framework for designing next-generation α-diimine catalysts with enhanced activity and selectivity.
🙏 Honored to collaborate with Dr. Pavee Apilardmongkol and our excellent research team on this work!
🔗 Read the full paper here: https://lnkd.in/gMZ5pviU
#JustPublished #DFT #ComputationalCatalysis #MolecularDesign
