Semiempirical Model for Adsorption of Polyatomics

Multisite-occupancy adsorption is described by using a new formalism based on the occupation balance approximation (Romá, F.; Ramirez-Pastor, A. J.; Riccardo, J. L. J. Chem. Phys. 2001, 114, 10932). In this framework, the adsorption isotherm is characterized by a correction function C̃, which relate...

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Published inLangmuir Vol. 22; no. 7; pp. 3192 - 3197
Main Authors Romá, F, Riccardo, J. L, Ramirez-Pastor, A. J
Format Journal Article
LanguageEnglish
Published Washington, DC American Chemical Society 28.03.2006
Subjects
Chemistry
Exact sciences and technology
General and physical chemistry
Surface physical chemistry
Monte Carlo method
Calculation
Models
Adsorption
Simulation
Adsorption isotherm
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Summary:Multisite-occupancy adsorption is described by using a new formalism based on the occupation balance approximation (Romá, F.; Ramirez-Pastor, A. J.; Riccardo, J. L. J. Chem. Phys. 2001, 114, 10932). In this framework, the adsorption isotherm is characterized by a correction function C̃, which relates to the conditional probability of finding the ith empty site to a lattice with i − 1 already vacant sites. A simple semiempirical adsorption isotherm is proposed by approximating C̃ as a combination of the correction functions corresponding to exact 1-D calculations and the Guggenheim−DiMarzio approximation, with adequate weights. Results are compared with corresponding ones from Monte Carlo simulations.
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ISSN:0743-7463
1520-5827
DOI:10.1021/la053030u