The possibility of using the Zn (II) Butadiyne-linked porphyrin nanoring for detection and adsorption of AsH3, NO2, H2O, SO2, CS2, CO, and CO2 gases

Abstract

The present research aims to study the probability of applying the Zn (II)-Butadiyne-linked porphyrin (ZBPN) nanoring for detection and adsorption of some of the most important air pollutants such as AsH3, NO2, H2O, SO2, CS2, CO, and CO2 gases by using the density functional theory (DFT) method. The key results of the thermodynamic calculations indicated that ZBPN nanoring is able to absorb SO2, AsH3, NO2, and H2O gases; while, it could not strongly adsorb CS2, CO, or CO2. Subsequent to the thermodynamic results, the changes of band gaps and the frontier molecular orbital (FMO) calculations show that ZBPN nanoring might release stronger signals in the presence of SO2 (σ = 1.64(1010) s), AsH3 (σ = 1.35(1010) s), and H2O (σ = 1.11(1010) s) single molecules compared to the other considered ones. Therefore, ZBPN could be used as a relatively good sensor for detection of SO2, AsH3, and H2O (compared to CS2, CO, CO2, and NO2 gases). Regarding the key findings of this research, it hopes that in the future, the results of the work be helpful for experimental synthesis of ZBPN nanoring for adsorption and sensing of the mentioned gases.