Metal–porphyrin functionalized carbon nanocones as promising COCl₂ sensors: a DFT and NBO perspective

Soleimani-Amiri S., Khanmohammadi A., Vessally E., Makasana J., Ballal S., Panigrahi R., ...More

Computational and Theoretical Chemistry, vol.1253, 2025 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 1253
  • Publication Date: 2025
  • Doi Number: 10.1016/j.comptc.2025.115457
  • Journal Name: Computational and Theoretical Chemistry
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Chimica, INSPEC
  • Keywords: Carbon nanocone, Chemisorption, COCl₂ sensing, DFT, Electronic properties, Metal–porphyrin
  • Open Archive Collection: Article
  • Azerbaijan State University of Economics (UNEC) Affiliated: No

Abstract

Density functional theory (DFT) was used to probe phosgene (COCl2) adsorption and sensing on metal–porphyrin-functionalized carbon nanocones (M-PCNCs; M = Ti, Fe, Mg). O-end binding yields strong chemisorption on Ti- and Fe-PCNCs (Eads = −23.51 and −17.18 kcal/mol), whereas Mg-PCNC favors physisorption. Significant charge transfer from COCl₂ to M-PCNCs, as evidenced by natural bond orbital (NBO) analysis, along with notable changes in energy gaps (%ΔEg up to 16.19 %) and UV-vis spectral features, especially in the Ti-PCNC system, highlight its potential as a highly responsive platform for both electrical and optical detection of COCl₂. Topological (AIM) and non-covalent interaction (RDG) analyses further support the stability and interaction strength of the resulting complexes. These findings not only identify Ti-porphyrin nanocones as promising candidates for COCl₂ sensing but also pave the way for their experimental realization and future application in multi-analyte gas sensors under diverse environmental conditions.