First-Principles Study of Adsorption of XCN (X = F, Cl, and Br) on Surfaces of Polyaniline
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HYSICAL CHEMISTRY OF SURFACE PHENOMENA
First-Principles Study of Adsorption of XCN (X = F, Cl, and Br) on Surfaces of Polyaniline Mehrzad Arjmandia,*, Abolfazl Arjmandib, Majid Peyravib,**, and Arash Kamran Pirzamanc a Chemical
Engineering Department, Faculty of Engineering, Ferdowsi University of Mashhad, Mashhad, Iran
b Nanotechnology Research Institute, Faculty of Chemical Engineering, Babol Noshirvani University of Technology, Babol, Iran c
Faculty of Chemical Engineering, University of Science and Technology of Mazandaran, Behshahr, Iran * e-mail: [email protected], [email protected] ** e-mail: [email protected] Received September 29, 2019; revised September 29, 2019; accepted December 17, 2019
Abstract—Cyanogen halides are a group of highly toxic and colorless compounds. Their presence in the environment and direct contact with these compounds can be dangerous. So finding a reliable and accurate sensor for these compounds can be very beneficial. In this study, the adsorption of cyanogen halides (XCN, X = F, Cl, and Br) on 2PANI was investigated, using UB3LYP/6-31G*(d) as a DFT method. The binding energies between 2PANI and XCN were calculated. Also, Mulliken charge transfer (QMulliken), molecular electrostatic potential (MEP) and the global indices of activities were calculated and orbital analyses were performed. Based on our results, it can be found that at proper configuration the FCN, ClCN, and BrCN molecules can be adsorbed on 2PANI with adsorption energies (Eads) of –9.975, –11.025, and –26.510 kJ/mol, respectively. As a result, 2PANI can be used as a useful, portable, and cheap sensor for cyanogen halides. Keywords: DFT, polyaniline, cyanogen halides, HOMO, LUMO DOI: 10.1134/S0036024420100027
INTRODUCTION In recent years, a lot of attention has been paid to conducting polymers (CPs) [1–3]. These materials are regularly considered because of their electrical, physical, and chemical properties that also made them useful in gas sensors [4–7]. Polyaniline (nPANI, n represents the number of aniline rings) is one of the oldest synthetic CPs that has been highly regarded for its interesting features like optical properties, physical strength, thermal stability and low cost [6–8]. Basically, nPANI is known as a redox polymer, which is produced by chemical and electrochemical methods in an acidic environment, which depends on the type of application and method [6]. In general, nPANIs are classified into different groups according to their polymeric structure. Among the all kinds of nPANI, the emeraldine structure have been used more widely, which is divided into two categories: emeraldine salt (ES) and emeraldine base (EB). Among different kinds of nPANI, ES is an electrically conducting polymer and because of that, it’s more practical [9–11]. Rad et al. investigated the adsorption of hydrogen cyanide (HCN) on 2PANI [7]. They reported that the adsorption energies and geometric properties by DFT calculations. Ullah et al. studied the adsorption of NH3, CO2, and CO gases on 4PANI with d
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