First-principles study of diabetes-associated VOCs detection from breath using nitride nanotubes

Area of Science:

• Materials Science
• Computational Chemistry
• Biomedical Engineering

Background:

• Diabetes mellitus is a chronic metabolic disorder requiring effective monitoring.
• Non-invasive breath analysis of volatile organic compounds (VOCs) offers a promising diagnostic avenue.
• Acetone and ethanol in breath correlate with blood glucose levels.

Purpose of the Study:

• To computationally investigate the adsorption of acetone and ethanol on various nitride nanotubes.
• To assess the potential of aluminum nitride nanotubes (AlNNT), gallium nitride nanotubes (GaNNT), and aluminum-gallium nitride nanotubes (AlGaNNT) for breath sensing applications.
• To provide a theoretical foundation for developing novel non-invasive diabetes monitoring devices.

Main Methods:

• Density Functional Theory (DFT) calculations were employed.
• Adsorption energies, Mulliken charge redistribution, and enthalpy changes were computed.
• Interactions between VOCs (acetone, ethanol) and AlNNT, GaNNT, and AlGaNNT surfaces were analyzed.

Main Results:

• Thermodynamically favorable adsorption of acetone and ethanol on all tested nanotubes was observed (adsorption energies -2.751 to -5.256 eV).
• Aluminum-gallium nitride nanotubes demonstrated the strongest affinity for ethanol (-5.256 eV), indicating high sensing potential.
• Gallium nitride nanotubes showed the strongest adsorption for acetone (-3.383 eV), with significant electronic perturbations.

Conclusions:

• Nitride nanotubes exhibit potential for selective detection of VOCs relevant to diabetes.
• Aluminum-gallium nitride nanotubes are promising candidates for ethanol sensing in breath analysis.
• Further research into sensor regeneration, potentially via temperature-assisted desorption, is needed for practical applications in non-invasive diabetes monitoring.