Theoretical study on polyaniline gas sensors: Examinations of response mechanism for alcohol
Source abstract
Abstract
Geometry optimization was conducted on a series of emeraldine salt (ES) oligoanilines (2x + 2)-ES+ (x = 0, 1, 2, 3), alcohols and complexes composed of oligoanilines and alcohols by density functional theory (DFT) method at UB3LYP/6-31g (d) level. Electronic properties of complexes composed by (2x + 2)-ES+ oligoanilines with methanol, ethanol, propanol and isopropanol were investigated at higher level UB3LYP/6-311++g (d, p) to model the response of polyaniline (PANI) to alcohols. Influences of oligoaniline chain length and alcohols on the binding properties of the complexes were discussed based on the calculated results. (C) 2012 Elsevier B.V. All rights reserved.
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Research context
OpenAlex topics: Conducting polymers and applications · Analytical Chemistry and Sensors · Advanced Chemical Sensor Technologies
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References (50)
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