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|a 10.1021/la7034938
|2 doi
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|a eng
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|a Albesa, Alberto G
|e verfasserin
|4 aut
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| 245 |
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|a Comparative study of methane adsorption on graphite
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|c 2008
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|a Text
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|a ƒaComputermedien
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|a Date Completed 05.05.2008
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|a Date Revised 01.04.2008
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a 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
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|a Journal Article
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1 |
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|a Llanos, Jorge L
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Vicente, José L
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Langmuir : the ACS journal of surfaces and colloids
|d 1992
|g 24(2008), 8 vom: 15. Apr., Seite 3836-40
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