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Remarkable enhancement in sensor ability of polyaniline upon composite formation with ZnO for industrial effluents.
Journal of Molecular Graphics and Modelling ( IF 2.9 ) Pub Date : 2020-09-01 , DOI: 10.1016/j.jmgm.2020.107724
Bilal Ahmad Farooqi 1 , Muhammad Yar 2 , Ayesha Ashraf 1 , Umar Farooq 1 , Khurshid Ayub 2
Affiliation  

Polyaniline emeraldine salt and Polyaniline Zinc Oxide composite are comprehensively studied to compare their sensing ability towards ammonia, acetone, methanol and ethanol. Sensing ability is evaluated through thermodynamic, geometric and electronic parameters. A number of orientations are evaluated in search for the lowest energy structure. The comparison of thermodynamic, geometric and electronic parameters of simple and composite sensors confirmed that composite sensor shows better sensing ability than simple PANI. Composite formation between polyaniline and zinc oxide is a thermodynamically feasible process with interaction energy of −42.8 kcal/mol. Both sensor shows highest interaction energy for ethanol among four analytes. Composite sensor shows almost twice the interaction with ethanol, methanol and acetone while 1.5 times the interaction energy for ammonia. The results of run simulations and subsequent calculations showed that in composite sensors, zinc oxide not only enhances the binding power of conducting polymer with analytes but also interacts directly with analytes. Strong hydrogen bonding as well as weak dispersion forces of attraction are responsible for the stability of composite and all complexes, as revealed by non-covalent interaction (NCI) studies. Acetone shows a different behaviour in composite sensor complex than other analytes.



中文翻译:

与ZnO形成复合物后,聚苯胺对工业废水的传感能力显着提高。

对聚苯胺翡翠盐和聚苯胺氧化锌复合材料进行了全面研究,比较了它们对氨,丙酮,甲醇和乙醇的传感能力。通过热力学,几何和电子参数评估传感能力。为了寻找最低的能量结构,对许多取向进行了评估。比较简单传感器和复合传感器的热力学,几何和电子参数,证实了复合传感器比简单PANI表现出更好的感测能力。聚苯胺和氧化锌之间的复合物形成是热力学上可行的过程,其相互作用能为-42.8 kcal / mol。两种传感器均显示出四种分析物中乙醇的最高相互作用能。复合传感器显示与乙醇,甲醇和丙酮的相互作用几乎是两倍,而1。氨的相互作用能是其5倍。运行模拟和后续计算的结果表明,在复合传感器中,氧化锌不仅增强了导电聚合物与分析物的结合力,而且还与分析物直接相互作用。非共价相互作用(NCI)研究表明,强氢键作用和弱的吸引力分散力是复合材料和所有复合物的稳定性的原因。丙酮在复合传感器复合物中的行为不同于其他分析物。非共价相互作用(NCI)研究表明,强氢键作用和弱的吸引力分散力是复合材料和所有复合物的稳定性的原因。丙酮在复合传感器复合物中的行为不同于其他分析物。非共价相互作用(NCI)研究表明,强氢键作用和弱的吸引力分散力是复合材料和所有复合物的稳定性的原因。丙酮在复合传感器复合物中的行为不同于其他分析物。

更新日期:2020-09-14
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