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Computational insights into Li cluster-based gas sensors.

Mohsen Doust Mohammadi1, Poonam Parkar2, Ajay Chaudhari2

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Journal of Molecular Graphics & Modelling
|July 27, 2025
PubMed
Summary

Lithium clusters show promise for gas sensing, effectively detecting CO, CO2, H2S, and NH3. Their stability and electronic properties make them ideal for selective and reversible gas detection applications.

Keywords:
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Area of Science:

  • Materials Science
  • Nanotechnology
  • Computational Chemistry

Background:

  • Lithium clusters offer tunable electronic properties and high reactivity, making them suitable for gas sensing.
  • Understanding their adsorption behavior is crucial for developing advanced gas sensors.

Purpose of the Study:

  • To systematically investigate the adsorption of various gas molecules on lithium clusters.
  • To evaluate the potential of lithium clusters for selective and reversible gas sensing applications.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed.
  • Structural, electronic, and adsorption energy analyses were performed.
  • Density of States (DOS) and Reduced Density Gradient (RDG) analyses were utilized.

Main Results:

  • Increasing cluster size enhanced stability; odd-numbered clusters showed spin polarization.
  • CO, CO2, H2S, and NH3 exhibited optimal adsorption energies (0.2-0.7 eV) for reversible sensing.
  • NH3 and H2S were identified as the most detectable gases due to significant charge redistribution.
  • Li clusters showed high selectivity, favorable adsorption energy, and fast recovery times for target gases.

Conclusions:

  • Lithium clusters are highly promising for selective gas sensing of CO, CO2, H2S, and NH3.
  • Challenges remain due to competitive adsorption in humid or oxygen-rich environments.
  • Further optimization of Li clusters can lead to practical gas sensor development.