Adsorption of Pyridine by Using BeO Nanotube: A DFT Study

Abstract

Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward C5H5N molecules by using Density Functional Theory (DFT) calculations at the B3LYP/6-31G(d) level, and it was founding that the adsorption energy(Ead) of pyridine on the pristine nanotube is about 17.0 kcal/mol, but when nanotube has been doped with Si and Al atoms, the adsorption energy(Ead) and recovery time changed and the sensitivity of the nanotube as adsorbent of C5H5N molecule was increased. Calculations showed that when the nanotube is doping by Si, the adsorption energy is about -10.6kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. Therefore when C5H5N molecule adsorption toward to BNNT, the nanotube has produced electrical signals and it seems the BNNT can be used as adsorbents for the sensors which are sensitive about C5H5N molecule.