First-principles DFT study of SO2 and SO3 adsorption on 2PANI: a model for polyaniline response |
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| Authors: | Ali Shokuhi Rad Saeed Ghasemi Ateni Habib-allah Tayebi Peiman Valipour Vahid Pouralijan Foukolaei |
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| Affiliation: | 1. Department of Chemical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran;2. Department of Chemical Engineering, Arak branch, Islamic Azad university, Arak, Iran;3. Faculty of Textile and Apparel Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran |
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| Abstract: | Interaction of SOx (x?=?2,3) molecules on active sites of dianiline (as a model for polyaniline, denoted here as 2PANI) was studied using density functional theory at the BLYP-D/6-31+G(d) level of theory. Natural population analysis was used to find out the charge distribution as well as the net transferred charge of SOx upon adsorption on 2PANI and the result has been compared with Mulliken charge analysis to evaluate the sensing ability of 2PANI. The computed density of states point to the remarkable orbital hybridization between SOx and 2PANI during the adsorption process. As a consequence, the results of UV–VIS confirm the sensing ability of 2PANI toward SO2 and SO3. Based on our results, it can be found that at proper configuration the SO2 and SO3 molecules can be adsorbed on 2PANI with adsorption energies (Eads) of ?18.2 and ?62.9?kJ/mol (BSSE), respectively. |
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| Keywords: | DFT polyaniline SO2 SO3 HOMO–LUMO |
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