title: Comparative study of methane adsorption on graphite.
abstract: To study methane adsorption on graphite in a wide range of coverages and temperatures, we compare experimental results with Monte Carlo simulations (MCSs) of the grand canonical ensemble (GCE) and mean-field approximation (MFA) of the lattice gas model (LGM). MCSs were performed by employing two models for the substrate description; we utilized Steele's 10-4-3 analytical potential, and as a second approach, we represented the graphite surface as composed of several graphene layers (at the atomic level). We obtained adsorption isotherms and density profiles that confirm a layer-by-layer mechanism at low temperatures; the later results in the analytical model having a denser condensed phase than the atomistic one. LGM calculations show a close-packed lattice configuration and also allow us to describe the adsorption mechanism changes with temperature. The isosteric heat of adsorption that was found was approximately 13 kJ/mol. We can also conclude that, in spite of the greater computational cost, the atomistic model could be employed for surfaces that are not necessarily homogeneous and beyond the low-pressure range that are not covered by the simple, fast description given by the analytical model.
authors.affiliation: Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Departamento de Química, Facultad de Ciencias Exactas, UNLP, CC 16, Sucursal 4 (1900) La Plata, Argentina.
authors.forename: Alberto G
authors.initials: AG
authors.lastname: Albesa
authors.forename: Jorge L
authors.initials: JL
authors.lastname: Llanos
authors.forename: José L
authors.initials: JL
authors.lastname: Vicente