According to the
ISO 14687-2:2019 standard, the water content of
H2 fuel for transportation and stationary applications
should not exceed 5 ppm (molar). To achieve this water content, zeolites
can be used as a selective adsorbent for water. In this work, a computational
screening study is carried out for the first time to identify potential
zeolite frameworks for the drying of high-pressure H2 gas
using Monte Carlo (MC) simulations. We show that the Si/Al ratio and
adsorption selectivity have a negative correlation. 218 zeolites available
in the database of the International Zeolite Association are considered
in the screening. We computed the adsorption selectivity of each zeolite
for water from the high-pressure H2 gas having water content
relevant to vehicular applications and near saturation. It is shown
that due to the formation of water clusters, the water content in
the H2 gas has a significant effect on the selectivity
of zeolites with a helium void fraction larger than 0.1. Under each
operating condition, five most promising zeolites are identified based
on the adsorption selectivity, the pore limiting diameter, and the
volume of H2 gas that can be dried by 1 dm3 of
zeolite. It is shown that at 12.3 ppm (molar) water content, structures
with helium void fractions smaller than 0.07 are preferred. The structures
identified for 478 ppm (molar) water content have helium void fractions
larger than 0.26. The proposed zeolites can be used to dry 400–8000
times their own volume of H2 gas depending on the operating
conditions. Our findings strongly indicate that zeolites are potential
candidates for the drying of high-pressure H2 gas.