Hydrogen abstraction of methanimine by X12N12 (X = B, Al) nanoclusters: a DFT study

Abstract

In this work, dissociative adsorption of methanimine (CH2NH) on the surface of B12N12 and Al12N12 nanoclusters is studied at wB97XD/6-31G(d) computational level. The results indicate that the CH2NH molecule is adsorbed on the surface of studied nanocages with remarkable adsorption energies and noticeable charge transfer. The main reaction channel generated a HCN molecule and two hydrogen atoms on a cage. It is predicted that the Al12N12 nanocage is the more suitable catalyst for the disintegration of CH2NH than B12N12. The results of the present study may be useful for extensive usage of BN and AlN nanostructures as a catalyst for dissociation of imines.