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Ab-Initio Study of Physisorption of Hydrogen Cyanide on 2PANI: a Model for Polyaniline Gas Sensor

Abstract We investigated the adsorption properties of HCN on dianiline (as a model for polyaniline, denoted here as 2PANI) using density functional theory (DFT) by considering the geometry as well as the electronic property. Contact information of 2PANI with HCN at different configurations was studied and the adsorption energy was calculated in each case. UV-vis analysis, density of states (DOS) and natural bond orbital (NBO) analysis were used to study the interaction of HCN with 2PANI at different configurations. Our calculations showed that HCN could be adsorbed on 2PANI with adsorption energy of ∼ −4.3 kcal mol–1 (based on counterpoise corrected energy). Based on our results we suggest polyaniline as a potential polymeric sensor for HCN detection.