Polyaniline-based gas sensors: DFT study on the effect of side groups
| Autor: | Gabriel P. Oliveira, Bruno Hori Barboza, Augusto Batagin-Neto |
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| Přispěvatelé: | Universidade Estadual Paulista (UNESP) |
| Jazyk: | angličtina |
| Rok vydání: | 2022 |
| Předmět: |
Analyte
Condensed Matter Physics Gas sensors Biochemistry Polyaniline derivatives Chemical sensor Relative cost chemistry.chemical_compound Chemical species Electronic structure calculations chemistry Computational chemistry Polyaniline Density functional theory Reactivity (chemistry) Physical and Theoretical Chemistry Electronic properties |
| Zdroj: | Scopus Repositório Institucional da UNESP Universidade Estadual Paulista (UNESP) instacron:UNESP |
| Popis: | Made available in DSpace on 2022-04-29T08:36:54Z (GMT). No. of bitstreams: 0 Previous issue date: 2022-01-01 Universidade Estadual Paulista Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Polyaniline (PANI) derivatives are promising compounds for chemical sensor applications due to their low relative cost and high versatility of synthesis. However, at the same time that the great chemical versatility of these compounds allows the design of a number of derivatives, it is difficult to identify optimized materials only via trial and error. Here we present a theoretical study on the opto-electronic responses of PANI derivatives in relation to a series of gaseous compounds. Distinct branched PANI-based compounds were designed considering specific side groups, rationalized by Hammett indexes, and investigated via density functional theory (DFT). The results indicate that the presence of side groups can modulate the local reactivity and electronic properties of the compounds, tuning their capability to detect chemical species. In particular, higher reactivity on accessible side groups are obtained for the derivatives PANI-CCH, PANI-CN and PANI-NO2, facilitating their interaction with analytes. São Paulo State University (UNESP) Campus of Itapeva São Paulo State University (UNESP) School of Sciences POSMAT São Paulo State University (UNESP) Campus of Itapeva São Paulo State University (UNESP) School of Sciences POSMAT CNPq: 420449/2018-3 |
| Databáze: | OpenAIRE |
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