The adsorption mechanisms of hazardous gas molecules such as NH3, H2S and SO2 on sepiolite have not yet been elucidated. Therefore, molecular dynamics (MD) simulations were employed to investigate the adsorption behaviour of sepiolite towards NH3, H2S and SO2. A calculation model for sepiolite containing structural and zeolitic water molecules was constructed in this study. The adsorption sites and molecular configurations of the hazardous gases in the sepiolite channels were studied. The radial distribution function was employed to evaluate the interactions between the gas molecules and sepiolite. The results show that the order of adsorption capacity of sepiolite for the gases is as follows: SO2 > H2S > NH3. These three types of gas molecules absorbed in the channel nanopores of sepiolite exhibit different atomic configurations. The diffusion coefficients of the gas molecules in the channels decreased in the following order: NH3 > H2S > SO2. In addition, the diffusion coefficients were affected significantly by the ratio of the number of gas/water molecules. This study provides new perspectives for understanding the molecular processes responsible for the adsorption properties of sepiolite.

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