Application of Pristine and Ni-Decorated Zigzag(8,0)Boron Niride Nanotube for Adsorption of Methylamine and Ethyiamine : A DFT Study

In this study, density functional theory (DFT) method has been carried out to explicate the adsorption properties of methylamine (MA) and ethylamine (EA) on the surface of pristine and Ni-decorated B32N32 nanotube (BNNT). All calculations were carried out with the Gaussian 09 program at B3PW91/6-31G(d) level of theory. Electron density of states (DOS) was obtained to investigate HOMO and LUMO orbitals using GaussSum Software. Natural bond orbitals (NBO) calculations were done on the simulation models to predict the charge transfers [1]. The adsorption energies (Ead) of the MA and EA on the surface of Ni-decorated BNNTs are defined as: Ead = E (MA- Ni-decorated BNNT) – E (MA) – E (Ni-decorated BNNT) (1) Ead = E (EA- Ni-decorated BNNT) – E (EA) – E (Ni-decorated BNNT) (2) Our theoretical calculations show that the Ni atom can be adsorbed onto the surface of BNNT and it causes to significantly improve in the MA and EA adsorption energies on the surface of the pristine and Ni-decorated BNNT (Fig. 1). It is also discovered that the energy gap of pristine B32N32 nanotube decreases after complexation with Ni atom, and increases again upon adsorption of MA and EA molecules on its surface [2]. In addition, our results suggest that Ni-decorated B32N32 nanotubes show promise in MA and EA molecules adsorption.

,Ni-decorated Zigzag,Methylamine