First-Principles Study of Adsorption of XCN (X = F, Cl, and Br) on Surfaces of Polyaniline
Mehrzad Arjmandi, Abolfazl Arjmandi, Majid Peyravi, Arash Kamran‐Pirzaman
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.