Effects of Structure and Composition of Adsorbents on Competitive Adsorption of Gaseous Emissions: Experiment and Modeling.

Dangerous gases arising from combustion processes must be removed from the air simply and cheaply, e.g., by adsorption. This work is focused on competitive adsorption experiments and force field-based molecular modeling of the interactions at the molecular level. Emission gas, containing CO, NO, SO, and CO, was adsorbed on activated carbon, clay mineral, silicon dioxide, cellulose, or polypropylene at two different temperatures. At 20 °C, activated carbon had the highest NO and SO adsorption capacity (120.83 and 3549.61 μg/g, respectively). At 110 °C, the highest NO and SO adsorption capacity (6.20 and 1182.46 μg/g, respectively) was observed for clay. CO was adsorbed very weakly, CO not at all. SO was adsorbed better than NO, which correlated with modeling results showing positive influence of carboxyl and hydroxyl functional groups on the adsorption. In addition to the wide range of adsorbents, the main novelty of this study is the modeling strategy enabling the simulation of surfaces with pores of controllable sizes and shapes, and the agreement of the results achieved by this strategy with the results obtained by more computationally demanding methods. Moreover, the agreement with experimental data shows the modeling strategy to be a valuable tool for further adsorption studies.