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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. Image 1 • Polyaniline-Zinc Oxide composite sensor for industrial effluents is studied. • The composite sensor has superior performance as electrochemical sensor than its constituents. • Excellent thermodynamic and electronic properties of the composite are due to synergic effect of PANI and graphene. • The composite is fairly stable thermodynamically to survive adsorption-desorption cycle. • PANI and PANI-ZnO sensors are selective towards the detection of ethanol. [ABSTRACT FROM AUTHOR]

• Graphene-polyanailine composite sensor for cyano explosives is reported. • The composite sensor has superior performance as electrochemical sensor than its constituents. • Excellent thermodynamic and electronic properties of the composite are due to synergic effect of PANI and graphene. • The composite is more selective for HCN than ClCN. • The composite is fairly stable thermodynamically to survive adsorption-desorption cycle. 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. [ABSTRACT FROM AUTHOR]

Electrodeposited gold/polyaniline (Au/PANI) composite film on stainless steel is used as counter electrode of dye-sensitized solar cell (DSSC). The influence of gold concentration on the performance of DSSCs has been investigated. The Au/PANI composite has a rough and porous structure and shows a large cathodic current density~5.08 mA/cm 2 , low charge transfer resistance~3.26 Ω cm −2 and enhanced conductivity~57 S cm −1 , that results in excellent electrocatalytic activity for I 3 − reduction. Power conversion efficiency~6.71% of DSSC is achieved with Au/PANI composite counter electrode, which is greater than thermally decomposed Pt based counter electrode (6.18%). This work demonstrates a low-cost substitute of platinum for commercialization of DSSCs. [ABSTRACT FROM AUTHOR]