Graphene composite of polyaniline (PANI) emeraldine salt is systematically studied to explain its experimentally observed enhanced sensitivity for methylamine and ammonia as compared with simple PANI emeraldine salt conducting polymer sensor. The interaction behavior is studied with M062X method of density functional theory. Optimization of geometries, calculation of interaction energies, and natural bond orbital charge analyses are performed to study and explain the sensing behavior. Charge analysis is performed to know the magnitude and direction of electronic charge flow during sensing phenomenon. Frontier orbitals interaction theory is used to compare the strength of interaction of analytes with simple and composite sensors. The selectivity of both sensors toward analytes is also verified using the same theory. Absorption behavior of simple and composite sensors against incident electromagnetic radiations is also studied before and after sensing. Non‐covalent interaction analysis is performed to identify and distinguish different types of attractive and repulsive forces present within addition products. It is concluded that graphene composited PANI sensor shows greater sensitivity toward considered analytes as compared with PANI emeraldine salt sensor and this outcome is in agreement with reported results based on experimental observations. The better efficiency of composite sensor is due to direct interaction of analytes with graphene in addition to their interaction with PANI conducting polymer.

中文翻译：

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聚苯胺和石墨烯聚苯胺复合传感器对甲胺和氨气传感能力的比较研究

对聚苯胺（PANI）翡翠盐的石墨烯复合材料进行了系统研究，以解释与简单的PANI翡翠盐导电聚合物传感器相比，其实验观察到的对甲胺和氨的敏感性增强。用密度泛函理论的M062X方法研究了相互作用行为。进行了几何形状的优化，相互作用能的计算以及自然键轨道电荷分析，以研究和解释传感行为。执行电荷分析以了解感测现象期间电子电荷流的大小和方向。前沿轨道相互作用理论用于比较分析物与简单传感器和复合传感器的相互作用强度。还使用相同的理论验证了两个传感器对分析物的选择性。在传感之前和之后，还研究了简单传感器和复合传感器对入射电磁辐射的吸收行为。进行非共价相互作用分析以识别和区分加成产品内存在的不同类型的吸引力和排斥力。结论是，与PANI翡翠盐传感器相比，石墨烯复合PANI传感器对考虑的分析物表现出更高的灵敏度，并且该结果与基于实验观察的报道结果相符。复合传感器的更好效率是由于分析物与石墨烯的直接相互作用以及与PANI导电聚合物的相互作用。进行非共价相互作用分析以识别和区分加成产品内存在的不同类型的吸引力和排斥力。结论是，与PANI翡翠盐传感器相比，石墨烯复合PANI传感器对考虑的分析物显示出更高的灵敏度，并且该结果与基于实验观察的报道结果相符。复合传感器的更好效率是由于分析物与石墨烯的直接相互作用以及与PANI导电聚合物的相互作用。进行非共价相互作用分析以识别和区分加成产品内存在的不同类型的吸引力和排斥力。结论是，与PANI翡翠盐传感器相比，石墨烯复合PANI传感器对考虑的分析物表现出更高的灵敏度，并且该结果与基于实验观察的报道结果相符。复合传感器的更好效率是由于分析物与石墨烯的直接相互作用以及与PANI导电聚合物的相互作用。结论是，与PANI翡翠盐传感器相比，石墨烯复合PANI传感器对考虑的分析物表现出更高的灵敏度，并且该结果与基于实验观察的报道结果相符。复合传感器的更好效率是由于分析物与石墨烯的直接相互作用以及与PANI导电聚合物的相互作用。结论是，与PANI翡翠盐传感器相比，石墨烯复合PANI传感器对考虑的分析物显示出更高的灵敏度，并且该结果与基于实验观察的报道结果相符。复合传感器的更好效率是由于分析物与石墨烯的直接相互作用以及与PANI导电聚合物的相互作用。