Application of Cs/GO/TiO2 as Gas Sensor

Research Square (Research Square), Journal Year: 2025, Volume and Issue: unknown

Published: April 21, 2025

Chitosan a biodegradable, cheap polymer is good choice for gas sensors. In this study, chitosan (Cs) was modified with graphene oxide (GO) and titanium dioxide (TiO₂), its electronic properties were calculated using density functional theory (DFT) at B3LYP/LANL2DZ level. The physical parameters includes total dipole moment (TDM), HOMO/LUMO energy gap (ΔE), global reactivity descriptors of states (DOS) mapping the electrostatic potential (MESP). Results indicated Cs had significant modification such as enhanced ΔE from 6.908 to 2.197 eV TDM 5.884 14.432 Debye, revealed increased absolute softness high electrophicility index. DOS show more available localized orbitals all enhance charge transfer. MESP shows active sites interaction surrounding. nanocomposite Cs/GO/TiO₂ supposed interact three different gases; H₂O, CO₂, CH₄. results exhibited changes in TDM, Cs/GO/TiO₂/CO₂ have most pronounced changes. Partial PDOS plots Ti atoms contribution HOMO LUMO having states. Adsorption E_a showed selectivity CO₂ − 0.104 indicating spontaneous interaction. Quantum molecules confirmed weak gases stability via hydrogen bonding. synthesized FT-IR spectroscopy conducted compared IR verify models.

Language: Английский

Application of Electrospun Polyvinyl Alcohol/Sodium Alginate Nanofibers as Biosensor

Journal of Inorganic and Organometallic Polymers and Materials, Journal Year: 2025, Volume and Issue: unknown

Published: May 10, 2025

Language: Английский