Iridium Co‐Doping on Silicon Carbide Nanotube With Antimony, Aluminum, and Germanium as Sensors for Dibutyl Phthalate (DBP): Insight From Computational Study

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(19)

Published: May 1, 2025

Abstract In the plastic industries commonly used additive in polyvinyl chloride is dibutyl phthalate (DBP), responsible for flexibility and resilience. The risk posed by this compound to human health necessitates sensing its level environment as much DBP exhaled or ingested. This study was modelled using density functional theory (DFT) at LanL2DZ/AUTO understand electronic properties of silicon carbide nanotubes (SiCNTs) co‐doped with iridium, antimony, aluminium, germanium a sensor DBP. To detect DBP, (FMO, NBO, DOS), intermolecular analyses (QTAIM, NCI), adsorption studies, mechanisms were measured. Results showed narrow energy gaps, especially DBT‐Sb‐Ir@SiCNT (0.3285 eV). QTAIM NCI identified non‐covalent interactions dominated van der Waals forces. Adsorption studies revealed negative energies: −0.968 eV DBT‐Sb‐Ir@SiCNT; −2.236 DBT‐Ir@SiCNT; −1.205 DBT‐Ge‐Ir@SiCNT; −0.917 DBT‐Al‐Ir@SiCNT. mechanism gave favorable outcomes, indicated electron localization function (ELF), transfer fractions, dipole moments. Addition dopants influenced system behavior, DBP‐Ir@SiCNT proving best sensor, having highest (−2.236 eV), charge ɸ = −6.3599 eV, ∆N −1.1×10⁻⁵ eV. proposes these nanostructured materials effective adsorbents.

Language: Английский

Cobalt group transition metals (TM: Co, Rh, Ir) coordination of S-doped porphyrins (TM_S@PPR) as sensors for molecular SO2 gas adsorption: a DFT and QTAIM study

Journal of Molecular Modeling, Journal Year: 2024, Volume and Issue: 30(3)

Published: Feb. 27, 2024

Language: Английский

Investigating the dilute magnetic semiconductor behavior of 4d transition metal adsorption on B4C3

Journal of Magnetism and Magnetic Materials, Journal Year: 2024, Volume and Issue: 598, P. 172045 - 172045

Published: April 12, 2024

Language: Английский