Adsorption of methylamine over pristine and Ni-doped B32N32 Nanotube: A dispersion-corrected DFT study

Zeolites as a class of inorganic microporous crystalline materials are widely used in catalysis, adsorption/desorption, and ion exchange [1]. In addition, new applications of zeolite materials have also been found in luminescence, electricity, magnetism, medicine, and microelectronic, etc. [2]. In this work, the adsorption of methylamine (MA) molecule on the surface of Ni-doped boron nitride nanotube (BNNTs) was investigated. Different adsorption modes of CH3NH2 molecule on the pristine and Ni-doped BNNTs were studied using the dispersion-corrected DFT calculations. All the calculations were carried out with the Gaussian 09 program at the B3PW91/6-311G(d, p) level of theory. Concerning the dispersion correction, to achieve more accurate findings, the wB97XD functional was used as a version of Grimme’s D2 dispersion model [3]. The adsorption energy (Ead) of the MA on the surface of Ni-doped BNNTs is defined as: Ead = EMA/Ni-doped BNNTs – (EMA + ENi-doped BNNTs) (1) Unlike the pristine nanotube, the electronic properties of nickel-doped BNNTs were very sensitive to the MA adsorption. Also, it is found that the interaction between the nickel atom and its neighboring N atoms in the nickel-doped BNNTs is very strong, which would hinder the dispersion and clustering of the Ni atoms over the BNNTs surface. The adsorption energies of CH3NH2 over the Ni-doped BNNTs were in the range of −0.59 to −0.98 eV, which indicates the quite strong interaction of this molecule with the surface of boron nitride nanotube. The obtained results indicated that CH3NH2 can be adsorbed on the surface of Ni-doped BNNTs through its nitrogen lone pair electrons with the acceptable adsorption energy.

Boron nitride nanotube, Nickel-doped, Methylamine, Density functional theory, Adsorption