Abstract
Simulation of gas adsorption on graphite is commonly carried out using a model that assumes that graphite has an energetically homogeneous surface, constant interlayer spacing, and isotropically polarizable carbon atoms. This simple model fails to describe experimental isotherms and isosteric heats for many gas/graphite pairs. In this paper, we investigate the adsorption of krypton and methane on graphite, using a recently developed molecular model for graphite, that has been shown to improve the description of experimental isotherms and isosteric heats for nitrogen and argon.(1−3) Although the collision diameters of krypton and methane are almost the same, their isotherms and heats are significantly different. With the aid of detailed microscopic analysis, we establish the mechanism underlying the transitions in adsorbate loading as well as the origin of the spike in the experimental isosteric heat versus loading for methane and krypton. The first adsorbate layer of both adsorbates exhibits the transitio...
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