Quasi-chemical approximation for polyatomics: Statistical thermodynamics of adsorption
- Dávila, M.
- Romá, Federico José
- Riccardo, Jose Luis
- Ramirez Pastor, Antonio Jose
DOIAbstract
The statistical thermodynamics of interacting polyatomic adsorbates (k-mers) on homogeneous surfaces was developed on a generalization in the spirit of the lattice-gas model and the quasi-chemical approximation (QCA). The new theoretical framework is obtained by combining (i) the exact analytical expression for the partition function of non-interacting linear k-mers adsorbed in one dimension and its extension to higher dimensions, and (ii) a generalization of the classical QCA in which the adsorbate can occupy more than one adsorption site. The coverage and temperature dependence of the Helmholtz free energy, chemical potential, configurational entropy, configurational energy, isosteric heat of adsorption and specific heat are given. The fo...
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