Predicting Small Molecule Activation including Catalytic Hydrogenation of Dinitrogen Promoted by a Dual Lewis Acid
Submitted by Jun Zhu on Thu, 11/10/2022 - 18:59For decades, N2 activation and functionalization have required the use of transition metal complexes. Thus, it is one of the most challenging projects to activate the abundant dinitrogen through metal-free systems under mild conditions. Here, we demonstrate a proof-of-concept study on the catalytic hydrogenation of dinitrogen (with an activation energy as low as 15.3 kcal mol -1 ) initiated by a dual Lewis acid (DLA) via density functional theory (DFT) calculations.