A semi-empirical model for adsorption of polyatomics.

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

LANGMUIR

Año: 2006 vol. 22 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 from Monte Carlo simulations. Monte Carlo simulations. Guggenheim-DiMarzio approximation, with adequate weights. Results are compared with corresponding ones from Monte Carlo simulations. Monte Carlo simulations. 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. Monte Carlo simulations. Guggenheim-DiMarzio approximation, with adequate weights. Results are compared with corresponding ones from Monte Carlo simulations. Monte Carlo simulations. 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. Monte Carlo simulations. Guggenheim-DiMarzio approximation, with adequate weights. Results are compared with corresponding ones from Monte Carlo simulations. Monte Carlo simulations. 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. Monte Carlo simulations. Guggenheim-DiMarzio approximation, with adequate weights. Results are compared with corresponding ones from Monte Carlo simulations. Monte Carlo simulations. 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. Monte Carlo simulations. Guggenheim-DiMarzio approximation, with adequate weights. Results are compared with corresponding ones from Monte Carlo simulations. Monte Carlo simulations. 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. Monte Carlo simulations. Guggenheim-DiMarzio approximation, with adequate weights. Results are compared with corresponding ones from Monte Carlo simulations. Monte Carlo simulations. 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. Monte Carlo simulations. Guggenheim-DiMarzio approximation, with adequate weights. Results are compared with corresponding ones from Monte Carlo simulations. Monte Carlo simulations. 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. Monte Carlo simulations. Guggenheim-DiMarzio approximation, with adequate weights. Results are compared with corresponding ones from Monte Carlo simulations. Monte Carlo simulations. 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. Monte Carlo simulations. Guggenheim-DiMarzio approximation, with adequate weights. Results are compared with corresponding ones from Monte Carlo simulations. Monte Carlo simulations. 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. Monte Carlo simulations. Guggenheim-DiMarzio approximation, with adequate weights. Results are compared with corresponding ones from Monte Carlo simulations. Monte Carlo simulations. 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. Monte Carlo simulations. Guggenheim-DiMarzio approximation, with adequate weights. Results are compared with corresponding ones from Monte Carlo simulations. Monte Carlo simulations. 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. Monte Carlo simulations. Guggenheim-DiMarzio approximation, with adequate weights. Results are compared with corresponding ones from Monte Carlo simulations. Monte Carlo simulations. 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. Monte Carlo simulations. Guggenheim-DiMarzio approximation, with adequate weights. Results are compared with corresponding ones from Monte Carlo simulations. Monte Carlo simulations. 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. Monte Carlo simulations. Guggenheim-DiMarzio approximation, with adequate weights. Results are compared with corresponding ones from Monte Carlo simulations. Monte Carlo simulations. 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. Monte Carlo simulations. Guggenheim-DiMarzio approximation, with adequate weights. Results are compared with corresponding ones from Monte Carlo simulations. Monte Carlo simulations. 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. Monte Carlo simulations. -DiMarzio approximation, with adequate weights. Results are compared with corresponding ones from Monte Carlo simulations.