In Silico Screening of Zeolites for High-Pressure Hydrogen Drying

[Image: see text] According to the ISO 14687-2:2019 standard, the water content of H(2) 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 H(2) 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 H(2) 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 H(2) 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 H(2) gas that can be dried by 1 dm(3) 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 H(2) gas depending on the operating conditions. Our findings strongly indicate that zeolites are potential candidates for the drying of high-pressure H(2) gas.