Catalysis of dinitrogen activation and reduction by a single Fe13 cluster and its doped systems
文献情報
Chaonan Cui
Catalyzing N2 reduction to ammonia under ambient conditions is known to be significant both in the fertilizer industry and life sciences. To unveil the synergy of multiple sites, here, we have studied the catalysis of ammonia synthesis using a typical Fe13 cluster and its doped systems, Fe12X (X = V, Cr, Mn, Co, Ni, Cu, Zn, Nb, Mo, Ru, and Rh). The energetics analysis showed that center substitution (X@Fe12) was favored while doping single V, Cr, Co, and Mo atoms, whereas Mn, Ni, Cu, Zn, Nb, Ru, and Rh tended to form shell-doped structures (Fe12X). Among all the 13 clusters, Fe12Nb exhibited the lowest activation energy for N2 dissociation; moreover, in the hydrogenation process, Fe12Nb could convert N2 to ammonia efficiently. We have fully illustrated the reaction dynamics and structural chemistry essence of these diverse 13-atom systems and propose Fe12Nb as an ideal candidate for catalytic ammonia synthesis.
おすすめジャーナル

Medicinal Chemistry Research

Bioorganic & Medicinal Chemistry

Polycyclic Aromatic Compounds

Journal of Asian Natural Products Research

Critical Reviews in Solid State and Materials Sciences

Bioorganic & Medicinal Chemistry Letters

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Biocatalysis and Biotransformation

NDT & E International
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