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Application of Cs/GO/TiO2 as gas sensor.

Amged G El-Srougy1, Khaled S Amin2, Mohamed M Mahmoud2

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Summary

This study enhances chitosan (Cs) for gas sensors using graphene oxide (GO) and titanium dioxide (TiO2). The modified material shows improved electronic properties and favorable interactions with gases like methane (CH4) and water (H2O).

Keywords:
ChitosanDFT: B3LYP/LANL2DZGOGas sensorNanocompositeQTAIMTiO2

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Nanotechnology

Background:

  • Chitosan (Cs) is a biodegradable polymer suitable for gas sensor applications.
  • Modification of Cs with graphene oxide (GO) and titanium dioxide (TiO2) can enhance its electronic properties.
  • Density Functional Theory (DFT) is a powerful tool for predicting material properties.

Purpose of the Study:

  • To computationally investigate the electronic properties of modified chitosan (Cs/GO/TiO2) for gas sensing.
  • To evaluate the interaction of the Cs/GO/TiO2 nanocomposite with H2O, CO2, and CH4 gases.
  • To validate the computational models with experimental data.

Main Methods:

  • Density Functional Theory (DFT) calculations at the B3LYP/LANL2DZ level.
  • Analysis of total dipole moment (TDM), HOMO/LUMO energy gap (ΔE), global reactivity descriptors, density of states (DOS), and electrostatic potential (MESP).
  • Calculation of adsorption energy (Ea) and Gibbs free energy (ΔG) for gas interactions.
  • Non-covalent interaction (NCI) and Quantum Theory of Atoms in Molecules (QTAIM) analysis.
  • Synthesis of Cs/GO/TiO2 nanocomposite and FTIR spectroscopy.

Main Results:

  • The Cs/GO/TiO2 nanocomposite exhibited significantly enhanced electronic properties, including a reduced energy gap (ΔE) and increased dipole moment (TDM).
  • Global reactivity descriptors indicated enhanced softness and electrophilicity, suggesting improved charge transfer capabilities.
  • Adsorption calculations revealed favorable interactions with CH4 and H2O, with CH4 showing the strongest adsorption.
  • DFT results were consistent with experimental FTIR data, validating the computational models.

Conclusions:

  • The modified Cs/GO/TiO2 nanocomposite demonstrates promising potential for gas sensor applications due to its enhanced electronic properties and selective gas interactions.
  • DFT calculations provide valuable insights into the material's behavior and interaction mechanisms.
  • The combination of computational and experimental approaches confirms the efficacy of the synthesized nanocomposite.