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

In this study, density functional theory (DFT) method has been carried out to explicate theadsorption properties of methylamine (MA) and ethylamine (EA) on the surface of pristineand Ni-decorated B32N32 nanotube (BNNT). All calculations were carried out with the Gaussian09 program at B3PW91/6-31G(d) level of theory. Electron density of states (DOS) wasobtained to investigate HOMO and LUMO orbitals using GaussSum Software. Natural bondorbitals (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-decoratedBNNTs 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 BNNTand it causes to significantly improve in the MA and EA adsorption energies on the surface ofthe pristine and Ni-decorated BNNT (Fig. 1). It is also discovered that the energy gap of pristineB32N32 nanotube decreases after complexation with Ni atom, and increases again uponadsorption of MA and EA molecules on its surface [2]. In addition, our results suggest thatNi-decorated B32N32 nanotubes show promise in MA and EA molecules adsorption.