In silico designed microporous carbons

AbstractThis work presents a computational study on the packing of three-dimensional carbon nanostructures and their effect on gas adsorption properties. We show that it is possible to obtain intrinsically microporous materials without specifying structural properties such as surface area or pore size distribution by packing individual graphene platelets connected at a contortion site. The resulting structures can potentially represent disordered carbons and provide understanding of the relationship between pore structure and adsorption performance. The calculated CO2/CH4 selectivity of these materials at the zero coverage selectivity can be as high as 25, whilst at low finite pressures (0.05bar) is between 6 and 10, which is comparable with what is expected for most carbons. We compare the results to the ones obtained from a simple slit pore model and highlight the importance of pore morphological complexity to adsorption of industrially important gases