Semiempirical model for adsorption of polyatomics |
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Authors: | Roma F Riccardo J L Ramirez-Pastor A J |
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Institution: | Departamento de Física, Universidad Nacional de San Luis, CONICET, Chacabuco 917, 5700 San Luis, Argentina. |
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Abstract: | Multisite-occupancy adsorption is described by using a new formalism based on the occupation balance approximation (Roma, 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 C, 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 C 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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