Abstract Polyaniline emeraldine salt (PANI-ES) and its composite with graphene are evaluated for sensing ability towards chemical warfare agents cyanogen chloride and hydrogen cyanide. The anticipative research work is designed to compare the performance of pure PANI sensor with graphene polyaniline composite sensor for selectivity between HCN and ClCN analytes. The response mechanism is studied through geometric parameters, interaction energies, non-covalent interactions (NCI), natural bond orbital (NBO), frontier molecular orbital analysis and UV-visible analyses. Charge analysis revealed that in all complexes, polyaniline behaves as electronic charge acceptor while analytes are the electron donors. HOMO-LUMO interaction theory is used to determine changes in conductivity after complexation. Non-covalent interaction (NCI) properties revealed the existence of van der Waals interactions between analytes and polyaniline-composite sensor. The results of thermodynamic, geometric and electronic studies conclude that both 2PANI and G54/2PANI composite sensors are more selective towards HCN than ClCN where composite sensor shows better sensitivity than simple one.

中文翻译：

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石墨烯-聚苯胺复合材料作为用于检测氰基爆炸物的优良电化学传感器

摘要 评估了聚苯胺翡翠盐 (PANI-ES) 及其与石墨烯的复合物对化学战剂氯化氰和氰化氢的传感能力。预期研究工作旨在比较纯 PANI 传感器与石墨烯聚苯胺复合传感器在 HCN 和 ClCN 分析物之间的选择性的性能。通过几何参数、相互作用能、非共价相互作用 (NCI)、自然键轨道 (NBO)、前沿分子轨道分析和紫外-可见分析来研究响应机制。电荷分析表明，在所有配合物中，聚苯胺充当电子电荷受体，而分析物是电子供体。HOMO-LUMO 相互作用理论用于确定络合后电导率的变化。非共价相互作用 (NCI) 特性揭示了分析物和聚苯胺复合传感器之间存在范德华相互作用。热力学、几何和电子研究的结果得出结论，2PANI 和 G54/2PANI 复合传感器对 HCN 的选择性高于 ClCN，其中复合传感器比简单的传感器显示出更好的灵敏度。