Electronic structure and adsorption behavior of 2PANI with selected gases: a DFT approach.
This study examines the adsorption properties of CH, F, HCl, and HS gases on 2PANI using density functional theory (B3LYP/6–311++G(d,p)). Adsorption energies follow the order: 2PANI-HCl > 2PANI-HS > 2PANI-CH > 2PANI-F including the BSSE corrections. Geometry optimizations and topological analyses (e...
| Published in: | Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 80; no. 9; pp. 789 - 803 |
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| Format: | Article |
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De Gruyter
Sep2025
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| Online Access: | View this record in EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=187750702&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 187750702 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 09320784 FL07 jtl: Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences issn: 09320784 maglogo: N pubinfo: dt: Sep2025 vid: 80 iid: 9 pid: 1734 pub: De Gruyter artinfo: ui: 187750702 10.1515/zna-2025-0148 ppf: 789 ppct: 14 formats: tig: atl: Electronic structure and adsorption behavior of 2PANI with selected gases: a DFT approach. aug: au: Ekincioğlu, Yavuz affil: Vocational School of Health Services, Department of Medical Services and Techniques, 187433 Bayburt University, Bayburt,, 69000, Türkiye su: Gas absorption & adsorption Physisorption Hydrogen sulfide Ethylene Density functionals Hydrochloric acid Conducting polymers Electronic structure sug: subj: Gas absorption & adsorption Physisorption Hydrogen sulfide Ethylene Density functionals Hydrochloric acid Conducting polymers Electronic structure keyword: adsorption energy gas sensor polyaniline recovery time DFT topological analysis ab: This study examines the adsorption properties of CH, F, HCl, and HS gases on 2PANI using density functional theory (B3LYP/6–311++G(d,p)). Adsorption energies follow the order: 2PANI-HCl > 2PANI-HS > 2PANI-CH > 2PANI-F including the BSSE corrections. Geometry optimizations and topological analyses (electrostatic potential, localized orbital locator and electron localization function) were performed using Multiwfn software. Mulliken charge analysis assessed the sensing potential of 2PANI for each gas. Time-dependent DFT was used to analyze molecular orbitals, reactivity indices, density of states, and UV–Vis spectra, revealing red or blue shifts depending on the gas type. The results confirm that CH, F, HCl, and HS can be physically adsorbed onto 2PANI. The recovery time and conductivity were evaluated to determine gas sensitivity performance. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2025 holdings: @attributes: islocal: N |
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