The use of Monte Carlo simulations to assess the potential of gyroidal nanocarbons application as adsorbents for sulphur dioxide capture
DOI:
https://doi.org/10.55225/sti.619Keywords:
sulphur dioxide, SO₂, adsorption, gyroidal nanoporous carbons, molecular simulationsAbstract
Sulphur dioxide is a gaseous pollutant that can have a negative impact on the environment and human health. Adsorption is one of the methods of its removal. In the current study, Monte Carlo simulations were used to predict the adsorption properties of gyroidal nanoporous carbons towards SO₂. Such systems are a new promising class of broadly understood carbon nanomaterials. The effects of their porous structure on sulphur dioxide capture were systematically studied using the series of model carbonaceous structures of gyroidal geometry. The results of simulations for these adsorbents were compared with those for adsorption in disordered pores of activated carbons. It was confirmed that the key parameter is the pore size. SO₂ adsorption amount at its low pressure is the largest for gyroidal nanocarbons of the narrowest pores and the entire volume of their pores can be filled at a lower pressure. On the other hand, the rise in pore size causes an increase in the maximum number of moles of sulphur dioxide absorbed by a unit of the adsorbent mass, but this is achieved at a higher pressure of this gas. From a practical point of view, adsorption at its low pressures is of primary importance. In such conditions, gyriodal nanocarbons, especially those with narrow pores, such as GNC-04, can be effective adsorbents of SO₂.
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