| Abstract
| - The purpose of this work is to provide some insights into the adsorption of hydrogen and methane mixtureson carbon cavities with cylindrical geometry. Hydrogen and methane mixture adsorption has been simulatedin pore sizes ranging from micropores to mesopores at room temperature. The grand canonical Monte Carlomethod provided the amount adsorbed as a function of pressure and bulk composition. In addition, themicroscopic characteristics of the adsorbed phase have been accomplished by calculating density profilesand adsorption energy distribution functions. The results show that the first methane and hydrogen adsorbedlayers are co-incident, and there is a second hydrogen layer that is not present in the pure compound adsorption.In addition, the adsorption energy stages for hydrogen in the mixture are more favorable than those for purehydrogen, revealing that the presence of methane molecules favors energetic hydrogen stabilization (formicropores, hydrogen adsorption energy changes are observed from 6.3 to 75%, depending on the operationalconditions). These results can shed light on the knowledge of the underlying adsorption behavior of thesemixtures, which are of interest in hydrogen storage and purification by adsorption, and therefore of potentialapplications in hydrogen technology (clean hydrogen production, fuel cells, etc.).
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