Author/Authors :
Shokuhi Rad, Ali Department of Chemical Engineering - Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran , Kahkesh, Saman Department of Polymer Engineering - Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran , Shadan, Khashayar Department of Chemical Engineering - Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran , Alirezanejad, Narges Department of Polymer Engineering - Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran , Mehditabar, Sanaz Department of Polymer Engineering - Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran
Abstract :
The adsorption of N2O gas molecule in different orientatios on three oligomers; Terpyrrole (as a simplest model of polypyrrole, denoted as TP), Terthiophene (as a simplest model of polythiophene, denoted as TT), and Dianiline (as a simplest model of polyaniline, denoted as DA) is investigated using pure density functional theory with applying basis set 6-31 G (d). The energetic, electronic properties and charge transfer have been discussed. We found that the best oligomer for adsorbing of N2O gas molecules is TP with adsorption energy of −9.8 kJmoli-1. Also, the electronic character of TT is found to be not affected by the adsorption of N2O gas molecule. The results of frontier molecular orbitals reveal major hybridizing upon adsorption of N2O on TP and DA while there is no hybridizing by using TT.
Keywords :
Density functional theory , ab-initio study , Polymeric sensor , Nitrous oxide
