10.1021/acs.jpcc.8b02263.s001
A. Martin-Calvo
A.
Martin-Calvo
J. J. Gutiérrez-Sevillano
J. J.
Gutiérrez-Sevillano
I. Matito-Martos
I.
Matito-Martos
T. J. H. Vlugt
T.
J. H. Vlugt
S. Calero
S.
Calero
Identifying Zeolite Topologies for Storage and Release
of Hydrogen
American Chemical Society
2018
adsorption sites
adsorption behavior
storage
saturation capacity
zeolite topologies
adsorption capacity
saturation capacities
hydrogen adsorption
simulation study
Parabola-like curves
pore size distributions
Zeolite Topologies
2018-05-18 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Identifying_Zeolite_Topologies_for_Storage_and_Release_of_Hydrogen/6394079
We
present a molecular simulation study on the most suitable zeolite
topologies for hydrogen adsorption and storage. We combine saturation
capacities, pore size distributions, preferential adsorption sites,
and curves of heat of adsorption of hydrogen as a function of temperature
(we call them heats of adsorption (HoA)-curve) to identify the optimal
zeolites for storage and release of hydrogen. Then, we analyze the
relation between the shape of the HoA-curve and the topology of the
materials. We also evaluate the influence of incorporating Feynman–Hibbs
effect on the adsorption behavior. We can establish different shapes
on the HoA-curve depending on the uniformity or not of the pores of
the zeolites. Parabola-like curves are observed in structures with
one or similarly sized pores, whereas deviations from the parabola
are found at low temperature for structures combining large and small
pores. The Feynman–Hibbs quantum correction reduces the adsorption
capacity of the materials affecting not only the saturation capacity
but also the shape of the isotherms. From our results, the zeolites
studied in this work can be considered potential candidates for the
storage and release of hydrogen.