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

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journal contribution
posted on 2023-03-17, 12:40 authored by Liang Junxi, Qi Bomiao, Lu Mengmeng, Zhang Fupeng, Ren Fang, Lu Zhibin, Pang Shaofeng, Meng Shujuan, Wang Yanbin, Su Qiong

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.


Project supported: The Fundamental Research Funds for the Central Universities (31920220063), the National Natural Science Foundation of China (21968032, 22165025 and 22262031), the Chemistry Discipline Innovation Team of Northwest Minzu University (1110130139, 1110130141).