Grand Canonical Monte Carlo (GCMC) method was employed to simulate the adsorption properties of molecular hydrogen on ion-exchanged X zeolites at 100–293 K and pressures up to 10 MPa in this paper. The effect of cation type, temperature, and pressure on hydrogen adsorption capacity, heat of adsorption, adsorption sites, and adsorption potential energy of ion-exchanged X zeolites was analyzed. The results indicate that the hydrogen adsorption capacity increases with the decrease in temperatures and the increase in pressures and decreases in the order of KX<LiX<CaX. The isosteric heat of adsorption for all the three zeolites decreases appreciably with the increase in hydrogen adsorption capacity. The hydrogen adsorption sites in the three zeo...
International audienceIn this work, we discuss the purification of hydrogen by physical adsorption o...
Numerous industrial operations involve zeolite adsorbents: separation of aromatics, separation of hi...
Coupled Grand Canonical-Canonical Monte Carlo and molecular dynamics (MD) simulation techniques have...
We present a molecular simulation study on the most suitable zeolite topologies for hydrogen adsorpt...
We have investigated the use of zeolites as potential hydrogen storage materials. The zeolites A, X,...
We present a molecular simulation study on the most suitable zeolite topologies for hydrogen adsorpt...
The hydrogen storage properties of zeolites X, Y, A and Rho containing various exchangeable cations ...
Density functional and two-layer ONIOM methods were used to understand the interactions of various i...
International audienceAnalysis of hydrogen purification process by adsorption in the dehydrated Na-L...
Density functional and two-layer ONIOM methods were used to understand the interactions of various i...
The experimental isosteric heat, Q(st), for molecular hydrogen adsorption in a Cu-exchanged zeolite ...
Factors such as adsorbate size, shape and polarity coupled with adsorbent pore structure, pore size ...
The adsorption and separation properties of 3A zeolite are investigated by using Grand Canonical Mon...
Adsorption processes are turning more and more important for heat transformation applications like t...
The adsorption of H2 in zeolites by molecular simulations use, in many applications, single sphere m...
International audienceIn this work, we discuss the purification of hydrogen by physical adsorption o...
Numerous industrial operations involve zeolite adsorbents: separation of aromatics, separation of hi...
Coupled Grand Canonical-Canonical Monte Carlo and molecular dynamics (MD) simulation techniques have...
We present a molecular simulation study on the most suitable zeolite topologies for hydrogen adsorpt...
We have investigated the use of zeolites as potential hydrogen storage materials. The zeolites A, X,...
We present a molecular simulation study on the most suitable zeolite topologies for hydrogen adsorpt...
The hydrogen storage properties of zeolites X, Y, A and Rho containing various exchangeable cations ...
Density functional and two-layer ONIOM methods were used to understand the interactions of various i...
International audienceAnalysis of hydrogen purification process by adsorption in the dehydrated Na-L...
Density functional and two-layer ONIOM methods were used to understand the interactions of various i...
The experimental isosteric heat, Q(st), for molecular hydrogen adsorption in a Cu-exchanged zeolite ...
Factors such as adsorbate size, shape and polarity coupled with adsorbent pore structure, pore size ...
The adsorption and separation properties of 3A zeolite are investigated by using Grand Canonical Mon...
Adsorption processes are turning more and more important for heat transformation applications like t...
The adsorption of H2 in zeolites by molecular simulations use, in many applications, single sphere m...
International audienceIn this work, we discuss the purification of hydrogen by physical adsorption o...
Numerous industrial operations involve zeolite adsorbents: separation of aromatics, separation of hi...
Coupled Grand Canonical-Canonical Monte Carlo and molecular dynamics (MD) simulation techniques have...