In Silico Screening of Zeolites for High-Pressure Hydrogen Drying
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.
Our researchers 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. They 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.
Their findings strongly indicate that zeolites are potential candidates for the drying of high-pressure H2 gas.
Máté Erdős
