Role and impact of differently charged polypyrrole on formaldehyde sensing behavior
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Author list: Ariyageadsakul P., Vchirawongkwin V., Kritayakornupong C.
Publisher: Elsevier
Publication year: 2017
Journal: Synthetic Metals (0379-6779)
Volume number: 230
Start page: 27
End page: 38
Number of pages: 12
ISSN: 0379-6779
eISSN: 1879-3290
Languages: English-Great Britain (EN-GB)
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Abstract
Structural and electronic properties of polypyrrole in neutral (nPy), cationic (nPy+), and anionic (nPy−) states exposed to formaldehyde were studied using density functional theory (DFT) and time dependent-DFT (TD-DFT) methods The strongest adsorption energy was found for nPy− with a greater change in conductive property than other states. For optical analysis, polaron band simulated in UV-VIS-NIR spectrum of nPy− was vanished upon sensing with formaldehyde, corresponding to electron transferred from polaron state of nPy− to adsorbed molecule. In contrast, the π → polaron bands of nPy+ complexes were all blue-shifted. With respected to human exhaled breath, interferences of carbon dioxide and humidity were studied, showing a minor contribution in terms of conductive properties. Our results revealed that negatively charged polypyrrole is a potential state of polypyrrole for formaldehyde measurement. © 2017 Elsevier B.V.
Keywords
Charged polypyrrole, Charged state, Electronic and optical properties chemiresistive sensor
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