To evaluate the sensing ability of various repeat units of conducting polymers towards gaseous pollutants, density functional theory calculations were performed. The repeat unit considered in this study includes fluorene, benzodiazole and their related compounds. The gaseous molecules were CO, CO2, NH3, SO2 and SO3. In order to include the weak van der Waals interaction, M06-2X functional was employed. Calculation results shows that the binding energy between the gas molecule and the sensor repeat unit was related to the molar mass of the gas, in general. For NH3, the gas molecule can be bound to the sensor repeat unit through hydrogen-bonding. To calculate the UV-vis spectra, TD-DFT calculations were also carried out. The change in the maximum peak of absorption band was approximately 15 nm for the best case.

Density functional theory study on the fused heterocyclic ring based conducting polymer gas sensor

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ACS Fall 2022

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