Adsorption properties of acetone, acetoacetic acid and beta-hydroxybutyric acid on armchair (8, 8) gallium nitride nanotube: A Density Functional Theory approach

Abstract

We have investigated the adsorption properties of biomolecule ketone bodies (acetone, acetoacetic acid and beta-hydroxybutyric acid) on armchair (8, 8) gallium nitride nanotube (GaNNT). Density functional theory (DFT) calculations at the B3LYP/6-31G level were performed throughout the study. The results obtained showed that acetone, acetoacetic acid and beta-hydroxybutyric acid are strongly adsorbed on the surface of the GaNNT with adsorption energies ranged from -25.96 Kcal/mol to -9.38 Kcal/mol, -35.25 Kcal/mol to -11.75 Kcal/mol and -38.47 Kcal/mol to -9.97 Kcal/mol respectively, for all the possible configurations. The shortest adsorption distance of acetone, acetoacetic acid and beta-hydroxybutyric acid adsorbed on the surface of the GaNNT ranged from 2.89 Å to 3.20 Å, 2.97 Å to 3.32 Å and 2.89 Å to 3.17 Å respectively. The HOMO and LUMO energy gap of the ketone/GaNNT systems decreased from 6.1 eV to 0.51 eV for the acetone adsorption, 5.9 eV to 0.51 eV for the acetoacetic acid adsorption and 6.3 eV to 0.53 eV for the beta-hydroxybutyric acid adsorption which would signify an increase in electrical conductivity. The study reveals that the GaNNT can be used as a potential sensor for the biomolecule ketone bodies.

Keywords

• Gallium nitride nanotube
• DFT
• Ketone bodies
• Sensor
• Adsorption