Investigation on the possibility of using the C2N semiconductor segment for adsorption and detection of some chlorofluorocarbons; a DFT survey.

In this project, we have studied the possibility of using the C2N Monolayer (ML) for sensing and adsorption of several chlorofluorocarbon (CFC) derivatives from the gaseous environment. The density functional theory (DFT) approach was applied to optimize the geometrical structures of the isolated C2N ML and its complexes with of CH3F, CH2F2, CHF3, CH3Cl, CH2Cl2, CHCl3, and CF2Cl2 air pollutants gases. The results of the thermodynamics of adsorption indicated that C2N ML could adsorb all of the considered CFCs except CF2Cl2. Also, the recovery time calculations showed that in all cases (from CHF3 with the recovery time of 3.45(10− 4) s to CF2Cl2 with the recovery time of 9.47(10− 12) s) the C2N ML is a good recoverable sorbent. The results of the conductivity calculations indicate that the presence of CH3F, and CH3Cl increase the σ value for the isolated C2N ML from 1.94(10− 29) S m− 1 to 3.16(10− 29) S m− 1, and 3.07(10− 29) S m− 1, respectively. Thus, C2N ML is able to sence the presence of the mentioned CFCs. [ABSTRACT FROM AUTHOR]