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, O₂, CO, CO₂, NO, N₂O, NO₂, COS and SO₂, identified by the gas-phase CHCl^•– anion. Of the studied containing-oxygen molecules the O₂, NO and SO₂ had relatively high molecular selectivity toward CHCl^•–, especially NO. Except for NO and N₂O, which become C–N bonds, the C–O interaction was the main component of the CHCl^•– interacted with O₂, CO, CO₂, NO₂, COS and SO₂ molecules, with the addition of CHCl^•– having a significant impact on the interaction intensity. Based on interactions with CHCl^•–, predictions suggest that the electron-rich material's adsorption of O₂, NO₂, SO₂ and CO should be very significant and efficient, with the order of O₂ > 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^•– probe molecules and enhancing the interfacial interactions between gases-probe molecules.