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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...

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Published in:Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 80; no. 9; pp. 789 - 803
Main Author: Ekincioğlu, Yavuz
Format: Article
Published: De Gruyter Sep2025
Subjects:
Gas absorption & adsorption
Physisorption
Hydrogen sulfide
Ethylene
Density functionals
Hydrochloric acid
Conducting polymers
Electronic structure
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