2018
DOI: 10.1021/acs.jpcc.8b06856
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Analytical ab initio-Based Modeling of the Adsorption Isotherm

Abstract: An analytical ab initio-based model for adsorption isotherm is presented. As input data, this model takes the adsorption Gibbs free energies of different possible coverages within a reasonably large unit cell. In this way, the lateral interactions between adsorbates and their dependence on temperature are included. The self-dependence of surface coverage is taken into account via the introduction of heterogeneity of adsorption and the use of an appropriate configurational partition function. The model reproduc… Show more

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