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MD simulations were performed based on the cross-linking simulations to investigate the selectivity of the eight containing-oxygen molecules, O 2 , CO, CO 2 , NO, N 2 O, NO 2 , COS and SO 2 , identified by the gas-phase CHCl •–  anion. Of the studied containing-oxygen molecules the O 2 , NO and SO 2  had relatively high molecular selectivity toward CHCl •– , especially NO. Except for NO and N 2 O, which become C–N bonds, the C–O interaction was the main component of the CHCl •–  interacted with O 2 , CO, CO 2 , NO 2 , COS and SO 2  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 O 2 , NO 2 , SO 2  and CO should be very significant and efficient, with the order of O 2  &gt; NO 2  &gt; SO 2  &gt; CO. The COS adsorption was determined by it's C/S atom rather than the O atom. The effective adsorption of the three gases CO 2 , NO and N 2 O 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.

Insights into selectivity of some oxygen containing gases by the CHCl •– anion from molecular simulation