A semi-empirical model for adsorption of polyatomics

F. ROMÁ; J. L. RICCARDO; A.J. RAMIREZ PASTOR

LANGMUIR

AMER CHEMICAL SOC

Año: 2006 p. 3192 - 3197

0743-7463

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 fromMonte Carlo simulations.