Hydrogen adsorption in the NaA zeolite: A comparison between numerical simulations and experiments

Darkrim, Farida; Aoufi, A.; Malbrunot, P.; Levesque, D.

doi:10.1063/1.481201

Cited by 69 publications

(37 citation statements)

References 39 publications

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“…24 They used theoretical effective charges of the Na A atoms needed for the description of the Coulombic interaction and a Lennard-Jones potential parameterization to describe the Van der Waals interaction. They examined the influence of the delocalization of Na atoms, in particular the lattice positions, on gas adsorption by allowing displacement of these Na atoms in Monte-Carlo simulations.…”

Section: Resultsmentioning

confidence: 99%

Synthesis and ionic exchanges of zeolites for gas adsorption

Kayiran

Darkrim

2002

Surface & Interface Analysis

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The present study deals with hydrogen adsorption on forms of the sodium LTA (Na A) zeolite fully exchanged by potassium and lithium, and on their compacted forms. The Na A zeolite was synthesized by using the hydrothermal method, and its ionic exchange was obtained by successive contacts. Structural characterizations were evaluated using different methods. Adsorption isotherms were measured for hydrogen in Na A and in its exchanged forms at a temperature of 293 K and up to a pressure of 1 MPa. In this paper, we investigated the infrared spectroscopy of fully exchanged materials. The structure of the materials and their hydrogen adsorption capacity varied with the nature of the cations exchanged.

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Section: Resultsmentioning

confidence: 99%

Synthesis and ionic exchanges of zeolites for gas adsorption

Kayiran

Darkrim

2002

Surface & Interface Analysis

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“…We used the SPC/E [16] model for water, the SK model [17] for carbon monoxide, the model proposed by Darkrim et al [18] for hydrogen, and an OPLS-AA [19] model for methane. These models are known to be appropriate for the reproduction of thermodynamic properties of pure substances.…”

Section: Models and Model Developmentmentioning

confidence: 99%

Molecular simulation of water removal from simple gases with zeolite NaA

2011

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Water vapor removal from some simple gases using zeolite NaA was studied by molecular simulation. The equilibrium adsorption properties of H(2)O, CO, H(2), CH(4) and their mixtures in dehydrated zeolite NaA were computed by grand canonical Monte Carlo simulations. The simulations employed Lennard-Jones + Coulomb type effective pair potential models, which are suitable for the reproduction of thermodynamic properties of pure substances. Based on the comparison of the simulation results with experimental data for single-component adsorption at different temperatures and pressures, a modified interaction potential model for the zeolite is proposed. In the adsorption simulations with mixtures presented here, zeolite exhibits extremely high selectivity of water to the investigated weakly polar/non-polar gases demonstrating the excellent dehydration ability of zeolite NaA in engineering applications.

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“…Silicon based structures like zeolites and pseudo-zeolitic silica, more particularly those display high specific surface area are expected to exhibit affinity towards molecular hydrogen [7,8]. Seemingly, hydrogen adsorbs on zeolites through interactions that strengthen with increasing basicity of the lattice oxygen atoms [9].…”

Section: Introductionmentioning

confidence: 98%