Carbon dioxide adsorption on highly crystalline carbonaceous materials obtained by chemical synthesis

The search for materials for the adsorption of carbon dioxide, one of the main gases that cause the greenhouse effect, has put the spotlight on carbonaceous materials, mainly on activated carbons, since they are materials that have a high specific surface area, a wide variety of surface chemistry and, above all, a relatively low cost. However, activated carbons are amorphous materials and their structures could not be accurately characterized to this day. This lack of characterization leads to the synthesis of activated carbons for specific purposes becomes a complicated task since it is difficult to manage parameters such as the distribution of pore sizes, the aforementioned surface chemistry and even to achieve uniformity in the surfaces specific.In this work we examine, using Monte Carlo simulations, the adsorption capacities and isosteric heats of adsorption of new materials that have been synthesized in the laboratory and that have a crystalline structure: Carbon Nanocone by Cascade Annulation, Highly Twisted, Nonplanar Aromatic Macrocycles Enabled by an Axially Chiral 4,5-Diphenylphenanthrene Building Block, Corannulene-Based Nanographenes and Three-Bladed Rylene Propellers with Three-Dimensional Network.We found that the adsorption capacities are greater than those obtained in the majority of activated carbon molecular models and, therefore, are promising candidates for capturing carbon dioxide.