A Computational Study of the Adsorptive Separation of Methane and Hydrogen in Zeolite Templated Carbons

Combustion of conventional energy sources produces pollutants such as SOx, NOx, and CO; the use of hydrogen and methane can eliminate these harmful emissions. In fuel cell technology and other uses, hydrogen must be refined by extracting methane from the methane/hydrogen combination, produced via dry or steam reforming. This study investigates the adsorption and separation capabilities of recently discovered zeolite-templated carbons (ZTCs) for binary mixtures consisting of hydrogen and methane. To assess the adsorption and separation performances of these carbon-based nanostructures, grand canonical Monte Carlo (GCMC) simulations were used. The simulation results revealed that AFY (|(C6H15N)3(H2O)7|[Co3Al5P8O32]) and RWY (|(C6H18N4)16| [Ga32Ge16S96]) structures could be viable alternatives for applications involving adsorptive gas separation based on selectivity and the CH4 uptake capacity. The selectivity of AFY was calculated to be 176, while its capacity to uptake CH4 was found to be 2.57 mmol/g, the selectivity of RWY was calculated to be 132, and its CH4 uptake was 3.49 mmol/g.