Catalysis of dinitrogen activation and reduction by a single Fe₁₃ cluster and its doped systems

Abstract

Catalyzing the N2 reduction to ammonia under ambient conditions is known of significance both in the fertilizer industry and in life science. To unveil the synergy of multiple sites, here...

Single-atom and cluster catalysts for thermocatalytic ammonia synthesis at mild conditions

“…8c ). 102 The energies analysis showed that center substitution (X@Fe 12 ) 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 (Fe 12 X). Among these bimetallic single clusters, Fe 12 Nb exhibited the lowest activation energy for N 2 dissociation and the dissociated *N species was converted into NH 3 efficiently via a hydrogenation process ( Fig.…”

Dinitrogen Activation within Frustrated Lewis Pairs Is Promoted by Adding External Electric Fields

“…However, N 2 is inert, and it owes its inertness to a strong and nonpolar triple bond, which possesses very low proton- and electron-affinities. Transition metal (TM) complexes are widely used to reduce N 2 . − Nevertheless, the toxicity and high cost of many TMs have motivated scientists to seek environmentally friendly alternatives. One such alternative rests on the development of versatile main group complexes that can replace TM-based chemistry , and activate N 2 .…”

Nitrogen Reduction to Ammonia on a Fe16 Nanocluster: A Computational Study of Catalysis

“…23 used a superalkaline cluster Ca 3 B for the NH 3 formation and obtained Ca 3 BNH 3 which is a congener of ammonia borate H 3 NBH 3 . In the recent research, 24 the clusters Fe 12 X, where X is a 3d-or 4dmetal atom, were used for the ammonia formation via enzymatic-type pathways. Ammonia can also be formed from N 2 and H 2 on catalysts containing no nd-metal atoms.…”