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.