Abstract
The adsorption of sulfur dioxide (SO\(_{2}\)), nitrogen (N\(_{2}\)) and mixtures of both on carbon nanotubes (CNTs) and graphene was studied by molecular dynamic simulation. Experimental results from gravimetric adsorption of SO\(_{2}\) and N\(_{2}\) on CNTs are compared to simulated data. CNTs with a rigid and a flexible model and the diameters 1.48 and 2.69 nm were simulated. For graphene, SO\(_{2}\) and N\(_{2}\) rigid models were applied. Besides the CNT diameters, different system temperatures, compositions of SO\(_{2}\)/N\(_{2}\) mixtures were considered for selected cases of CNTs and graphene. By examining the local SO\(_{2}\) and N\(_{2}\) densities on the CNTs and graphene, adsorption could be observed. SO\(_{2}\) shows an enhanced adsorption compared to N\(_{2}\) on both CNTs and graphene. By varying the starting configurations of the simulation, different system pressures could be achieved, which allowed the determination of adsorption isotherms at different temperatures.
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Notes
For the sake of simplicity SWCNTs are often simply named CNTs in this paper.
In the very beginning of the simulation a significant drop in density in the compartments inside the tube can be seen. This is due to the way the SO\(_{2}\) lattice was set up. At the beginning a liquid-like SO\(_{2}\) bulk was placed there. This was done as mentioned to keep the system size to reasonable values and to apply enough SO\(_{2}\) molecules for adsorption.
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The authors kindly thank the group of Prof. Schneider, Chemistry Department TU Darmstadt, for providing the BET measurements of the industrial grade CNTs.
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Kühl, F.G., Kazdal, T.J., Lang, S. et al. Adsorption of sulfur dioxide and mixtures with nitrogen at carbon nanotubes and graphene: molecular dynamics simulation and gravimetric adsorption experiments. Adsorption 23, 293–301 (2017). https://doi.org/10.1007/s10450-016-9850-5
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DOI: https://doi.org/10.1007/s10450-016-9850-5