Insights into Selectivity of Some Oxygen Containing Gases by the CHCl•– Anion from Molecular Simulation

MD simulations were performed based on the cross-linking simulations to investigate the selectivity of the eight containing-oxygen molecules, O-2, CO, CO2, NO, N2O, NO2, COS and SO2, identified by the gas-phase CHCl center dot- anion. Of the studied containing-oxygen molecules the O-2, NO and SO2 had relatively high molecular selectivity toward CHCl center dot-, especially NO. Except for NO and N2O, which become C-N bonds, the C-O interaction was the main component of the CHCl center dot- interacted with O-2, CO, CO2, NO2, COS and SO2 molecules, with the addition of CHCl center dot- having a significant impact on the interaction intensity. Based on interactions with CHCl center dot-, predictions suggest that the electron-rich material's adsorption of O-2, NO2, SO2 and CO should be very significant and efficient, with the order of O-2 > NO2 > SO2 > CO. The COS adsorption was determined by it's C/S atom rather than the O atom. The effective adsorption of the three gases CO2, NO and N2O should take place at high temperatures. We expected to shed new light on the role of the electron-rich in gas sensor response/recovery by simulating the pre-concentration process of CHCl center dot- probe molecules and enhancing the interfacial interactions between gases-probe molecules.