Adsorption of Selenium Wires in Silicalite-1 Zeolite: A First Order Transition in a Microporous System

Christophe Bichara; Jean Yves Raty; Roland J.-M. Pellenq

doi:10.1103/PhysRevLett.89.016101

Adsorption of Selenium Wires in Silicalite-1 Zeolite: A First Order Transition in a Microporous System

Christophe Bichara, Jean Yves Raty, and Roland J.-M. Pellenq

Phys. Rev. Lett. 89, 016101 – Published 12 June 2002

Abstract

A tight binding grand canonical Monte Carlo simulation of the adsorption of selenium in silicalite-1 zeolite is presented. The calculated adsorption-desorption isotherms exhibit characteristic features of a first order transition, unexpected for adsorption in a microporous system with pore size of the order of 0.5 to $0.6 nm$ . We analyze this behavior as a result of the favored twofold coordinated chain structure of selenium that grows inside the complex three-dimensional microchannel network of silicalite. This analysis is confirmed by simpler calculations of a lattice gas-type model.

Received 13 July 2001

DOI:https://doi.org/10.1103/PhysRevLett.89.016101

Authors & Affiliations

Christophe Bichara¹, Jean Yves Raty², and Roland J.-M. Pellenq³

¹Centre de Recherches sur les Mécanismes de la Croissance Cristalline CNRS, Campus de Luminy, Case 913, 13288, Marseille, Cedex 9, France
²Département de Physique, Université de Liège B5, 4000 Sart-Tilman, Belgium
³Centre de Recherches sur la Matière Divisée CNRS et Université d'Orléans, 1bis rue de la Férollerie, Orléans, 45071, Cedex 02, France