Response surface methodology (RSM) for optimization of water treatment by Fe3O4@SiO2@Cr–TiO2–S nanocomposite and enhanced performance with deposited Ag on the its surface

Sumanene (C21H12, C3v) is a typical representative of the class of compounds known as the molecularbowls, -bowls, or simply buckybowls. In the present paper we have investigated the adsorption of phosgene moleculeon the surface of sumanene and it derivatives. The adsorption processes have been investigated with density functionaltheory (DFT) approach. The adsorption properties of sumanene molecules toward phosgene are discussed throughanalysis of the adsorption energy and electronic properties. Results indicate that the physisorption is occurred. Ourresults indicate that the sumanene can be very useful in the practical application for monitoring phosgene.

کلیدواژه ها:

Sumanene ، Phosgene ، Adsorption energy ، DFT