期刊
POLYMERS FOR ADVANCED TECHNOLOGIES
卷 32, 期 11, 页码 4464-4478出版社
WILEY
DOI: 10.1002/pat.5449
关键词
chemical sensors; electronic structure calculations; polypyrrole derivatives; reactivity; toxic gases adsorption
资金
- Conselho Nacional de Desenvolvimento Cientifico e Tecnologico [130215/2021-0, 420449/2018-3, 443776/2020-2, 448310/2014-7]
- Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior [88887.508044/2020-00]
Polypyrrole (PPy) based compounds are promising materials for chemical sensor applications due to their unique optoelectronic properties and versatility in synthesis. Electronic structure calculations and molecular dynamics simulations identified PPy, PPy-CCH, and PPy-CN as potential candidates with high potential for detecting Cl-2 and SO2, showing the importance of analyzing local reactivities and electrostatic potentials for identifying relevant adsorption centers and degradation processes.
Polypyrrole (PPy) based compounds have been considered interesting materials for several technological applications, mainly due to their unique optoelectronic properties and high versatility of synthesis. In particular, the sensitivity of their electrical properties to external stimuli defines these polymers as promising candidates for chemical sensor applications. However, the demanding processes involved in the synthesis of 3-4 substituted PPy derivatives hinders the development of optimized systems. In this report, electronic structure calculations were conducted for a set of branched PPy derivatives aiming to identify promising compounds for chemical sensors. The calculations were carried out in the framework of the density functional theory (DFT), by considering oligomeric systems. The influence of the side groups on the local reactivities and adsorption centers of the compounds were evaluated via condensed-to-atoms Fukui indexes and molecular electrostatic potentials. DFT-based adsorption studies and fully atomistic reactive molecular dynamics (FARMD) simulations were conducted for selected systems considering toxic gases as analytes. The results point out PPy, PPy-CCH and PPy-CN as promising candidates for chemical sensor applications, presenting high potential for the detection of Cl-2 and SO2. FARMD results indicate that the analysis of local reactivities and electrostatic potentials can be used to identify relevant adsorption centers and possible degradation processes.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据