Static and dynamic characteristics of SO2-O2 aqueous solution in the microstructure of porous carbon materials
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Porous carbon material facilitates the reaction SO2 + O2 + H2O → H2SO4 in coal-burned flue gas for sulfur resources recovery at mild conditions. It draws a long-term mystery on its heterogeneous catalysis due to the complicated synergic effect between its microstructure and chemical components. To decouple the effects of geometric structure from chemical components, classical molecular dynamics method was used to investigate the static and dynamic characteristics of the reactants (H2O, SO2 and O2) in the confined space truncated by double-layer graphene (DLG). Strong adsorption of SO2 and O2 by the DLG was observed, which results in the filling of the solute molecules into the interior of the DLG and the depletion of H2O. This effect mainly results from the different affinity of the DLG to the species and can be tuned by the separation of the two graphene layers. Such dimension dependence of the static and dynamic properties like distribution profile, molecular cluster, hydrogen bond and diffusion coefficient were also studied. The conclusions drawn in this work could be helpful to the further understanding of the underlying reaction mechanism of desulfurization process in porous carbon materials and other applications of carbon-based catalysts.
KeywordsMolecular dynamics Flue gas desulfurization Graphene Sulfur dioxide Heterogeneous catalysis
This work was financially supported by the National Natural Science Foundation of China (Grant No. 51508356) and the Scientific Research Foundation of the Science and Technology Department of Sichuan Province, China (No. 2017GZ0376). We also acknowledge the Institute of New Energy and Low Carbon Technology in Sichuan University for computational service support.
- Allen M P, Tildesley D J (1987). Computer Simulation of Liquids. Oxford: Clarendon PressGoogle Scholar