Adsorption of sulfur mustard on the transition metals (TM=Ti2+, Cr2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+) porphyrins induced in carbon nanocone (TM-PCNC): Insight from DFT calculation
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, vol.135, 2025 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 135
- Publication Date: 2025
- Doi Number: 10.1016/j.jmgm.2024.108928
- Journal Name: JOURNAL OF MOLECULAR GRAPHICS & MODELLING
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, BIOSIS, Chemical Abstracts Core, Chimica, Compendex, EMBASE, INSPEC, MEDLINE
- Azerbaijan State University of Economics (UNEC) Affiliated: No
Abstract
The density functional theory (DFT) method is applied to investigate the ability of transition metals porphyrins induced in carbon nanocone (TM-PCNC, TM = Ti2+, Cr2+, Fe2+, Co2+, Ni2+, Cu2+, and Zn2+) for identifying and eliminating undesirable SM molecules from the surrounding. The sulfur mustard is effectively adsorbed onto the surface of nanocones through a chemical process. Based on the DFT calculations, the Ti-PCNC displays an appropriate percentage change in energy gap (%Delta Eg = 11.82 and 14.67), thus making it a promising candidate for possessing sensing capabilities towards the sulfur mustard. According to the acquired findings, it can be deduced that the work function of nanocones exhibits minimal alterations after the adsorption of sulfur mustard. This signifies that nanocones may not serve as a suitable work function sensor for sulfur mustard detection. In addition, when the UV-visible spectra of pristine Ti-PCNC are compared with its complexes, it is found that sulfur mustard adsorption does not change the nanocones spectra but increases the number of absorption lines.