Reference : A thermodynamic investigation of selenium confined in silicalite zeolite
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Chemistry
Physical, chemical, mathematical & earth Sciences : Physics
A thermodynamic investigation of selenium confined in silicalite zeolite
Bichara, C. [> > > >]
Raty, Jean-Yves mailto [Université de Liège - ULg > Département de physique > Physique de la matière condensée >]
Pellenq, R. [> > > >]
Molecular Simulation
Taylor & Francis Ltd
Yes (verified by ORBi)
[en] Monte Carlo simulations ; microporous ; transition temperature ; semi-conductor
[en] In this paper, we study the practical feasibility of selenium adsorption in silicalite-1 zeolite by performing Grand Canonical Monte Carlo (GCMC) simulations on a simulation box including the porous matrix and its outer surface. This work aims at gaining insight on the stability of semi-conductor wires in microporous materials. The simulations at two different temperatures show two distinct behaviors: adsorption occurs inside the pores at 200degreesC while solely on the external surface at 650degreesC. This indicates that adsorption inside the pore network can only proceed below the pseudo-wetting transition temperature that lies between 200 and 650degreesC. The existence of such transition temperature is thus crucial if one aims to produce nanowires from microporous materials by adsorption from a gas phase.

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