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Nieszporek K, Szabelski P, Drach M. Modeling of binary adsorption on heterogeneous surfaces characterized by a quasi-gaussian adsorption energy distribution. Langmuir. 2005;21(16):7335-41doi: 10.1021/la050192h.
Nieszporek, K., Szabelski, P., & Drach, M. (2005). Modeling of binary adsorption on heterogeneous surfaces characterized by a quasi-gaussian adsorption energy distribution. Langmuir : the ACS journal of surfaces and colloids, 21(16), 7335-41. https://doi.org/10.1021/la050192h
Nieszporek, Krzysztof, et al. "Modeling of binary adsorption on heterogeneous surfaces characterized by a quasi-gaussian adsorption energy distribution." Langmuir : the ACS journal of surfaces and colloids vol. 21,16 (2005): 7335-41. doi: https://doi.org/10.1021/la050192h
Nieszporek K, Szabelski P, Drach M. Modeling of binary adsorption on heterogeneous surfaces characterized by a quasi-gaussian adsorption energy distribution. Langmuir. 2005 Aug 02;21(16):7335-41. doi: 10.1021/la050192h. PMID: 16042463.
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Langmuir. 2005 Aug 02;21(16):7335-41. doi: 10.1021/la050192h.

Modeling of binary adsorption on heterogeneous surfaces characterized by a quasi-gaussian adsorption energy distribution.

Langmuir : the ACS journal of surfaces and colloids

Krzysztof Nieszporek, Paweł Szabelski, Mateusz Drach

Affiliations

  1. Department of Theoretical Chemistry, Maria Curie-Sk?odowska University, Pl. M. C. Sk?odowskiej 3, 20-031 Lublin, Poland. [email protected]

PMID: 16042463 DOI: 10.1021/la050192h

Abstract

The integral equation (IE) approach coupled with a quasi-Gaussian adsorption energy distribution is used to model the adsorption of single gases and their binary mixture on a heterogeneous solid surface. The adsorbing surface is assumed to be characterized by two, generally different in width, quasi-Gaussian distribution functions, each of them related to a single component of the mixture. The influence of correlations between the distribution functions associated with different components on the corresponding adsorption isotherms and phase diagrams is discussed. In particular, it is demonstrated that a lack of microscopic correlations between the adsorption energies of the components may lead to the formation of an azeotropic mixture. The predictions of the theory are also compared with the results of the grand canonical Monte Carlo (GCMC) simulations carried out for the system studied.

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