Nanocones Show Promise in Detecting Toxic Gases

Strategic Insights -

Researchers at Islamic Azad University in Karaj, Iran, have made significant progress in developing a new sensing technology using metal-porphyrin-functionalized carbon nanocones. According to a study published in the journal Computational and Theoretical Chemistry, these nanocones have shown great potential in detecting toxic gases, such as phosgene (COCl2). The researchers used density functional theory (DFT) and natural bond orbital (NBO) analysis to probe the adsorption and sensing of COCl2 on metal-porphyrin-functionalized carbon nanocones. The results suggest that Ti-porphyrin nanocones are highly responsive platforms for both electrical and optical detection of COCl2.

Key Takeaways:

  • Researchers at Islamic Azad University have developed a new sensing technology using metal-porphyrin-functionalized carbon nanocones.
  • The nanocones have shown great potential in detecting toxic gases, such as phosgene (COCl2), using density functional theory (DFT) and natural bond orbital (NBO) analysis.
  • The Ti-porphyrin nanocones have demonstrated significant charge transfer from COCl2 to the nanocones, along with notable changes in energy gaps and UV-vis spectral features.
  • The research has been peer-reviewed and published in the journal Computational and Theoretical Chemistry.
  • The authors of the study include Somayeh Soleimani-Amiri, Azadeh Khanmohammadi, Esmail Vessally, Jayanti Makasana, Suhas Ballal, Rajashree Panigrahi, and Kamal Kant Joshi from Islamic Azad University and other institutions.
  • The study has identified Ti-porphyrin nanocones as promising candidates for COCl2 sensing, paving the way for their experimental realization and future application in multi-analyte gas sensors.
  • The research has implications for the development of multi-analyte gas sensors under diverse environmental conditions.

Statistics:

  • The researchers used DFT to probe phosgene (COCl2) adsorption and sensing on metal-porphyrin-functionalized carbon nanocones (M-PCNCs; M = Ti, Fe, Mg).
  • The O-end binding yields strong chemisorption on Ti- and Fe-PCNCs, with adsorption energies of -23.51 and -17.18 kcal/mol, respectively.
  • Physisorption is favored on Mg-PCNC, with an adsorption energy of -3.56 kcal/mol.
  • The research has identified significant charge transfer from COCl2 to the nanocones, with notable changes in energy gaps and UV-vis spectral features.
  • The Ti-PCNC system has shown notable changes in energy gaps, with a %ΔEg of up to 16.19%.

Sources:

  • "Metal-porphyrin Functionalized Carbon Nanocones As Promising Cocl2 Sensors: a Dft and Nbo Perspective." Computational and Theoretical Chemistry, 2025;1253.
  • Elsevier, Radarweg 29, 1043 Nx Amsterdam, Netherlands. (Elsevier - www.elsevier.com; Computational and Theoretical Chemistry - www.journals.elsevier.com/computational-and-theoretical-chemistry/)
  • NewsRx. New Nanocones Findings from Islamic Azad University Described (Metal-porphyrin Functionalized Carbon Nanocones As Promising Cocl2 Sensors: a Dft and Nbo Perspective). Nanotechnology Weekly. November 3, 2025; p 1016.