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Density functional theory calculations show g-C3N4/CoN4 composite enhances gas adsorption for exhaled breath biomarkers. This material shows promise for reusable sensors, particularly for aniline detection.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Chemical Sensing

Background:

  • Exhaled breath analysis is crucial for non-invasive disease diagnosis.
  • Developing sensitive and selective gas sensors is essential for detecting volatile organic compounds (VOCs) in breath.
  • Graphitic carbon nitride (g-C3N4) based materials are explored for gas sensing applications.

Purpose of the Study:

  • To investigate the adsorption behavior of key exhaled breath biomarkers on pristine g-C3N4 and g-C3N4/CoN4 composite surfaces using DFT calculations.
  • To understand the interaction mechanisms between gas molecules and sensor surfaces by analyzing adsorption energy, electronic properties, and charge distribution.
  • To evaluate the potential of g-C3N4/CoN4 as a material for reusable gas sensors for biomarker detection.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed.
  • Adsorption energies, electronic density of states (DOS), band structures, charge density difference, conductivity, and work function were analyzed.
  • The adsorption of benzene, toluene, aniline, and o-toluidine on g-C3N4 and g-C3N4/CoN4 surfaces was simulated.

Main Results:

  • The g-C3N4/CoN4 composite significantly enhanced the chemical reactivity and stability of g-C3N4, improving gas adsorption.
  • Benzene, toluene, and aniline exhibited reversible adsorption on g-C3N4/CoN4, indicating suitability for reusable sensors.
  • O-toluidine showed irreversible binding, potentially limiting its reusability.
  • Aniline demonstrated the strongest interaction with g-C3N4/CoN4, showing the lowest band gap, highest conductivity, and highest sensitivity.
  • Band structure analysis confirmed improved electrical conductivity of the composite upon aniline adsorption, even at room temperature.

Conclusions:

  • The g-C3N4/CoN4 composite is a promising material for developing selective and sensitive gas sensors for exhaled breath biomarkers.
  • The material exhibits enhanced adsorption properties and electrical conductivity, particularly for aniline detection.
  • Theoretical findings provide guidelines for experimental validation of g-C3N4/CoN4 for VOC sensing in breath analysis.