Print Email Facebook Twitter In Silico Screening of Zeolites for High-Pressure Hydrogen Drying Title In Silico Screening of Zeolites for High-Pressure Hydrogen Drying Author Erdös, M. (TU Delft Engineering Thermodynamics) Geerdink, Daan F. (Student TU Delft) Martin-Calvo, Ana (University Pablo de Olavide) Pidko, E.A. (TU Delft ChemE/Inorganic Systems Engineering; TU Delft ChemE/Algemeen) van den Broeke, L.J.P. (TU Delft Engineering Thermodynamics) Calero, Sofia (Eindhoven University of Technology) Vlugt, T.J.H. (TU Delft Engineering Thermodynamics) Moultos, O. (TU Delft Engineering Thermodynamics) Date 2021 Abstract 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. Subject adsorption selectivitycomputational Screeninghydrogen dryinghydrogen gasMonte Carlo simulationzeolites To reference this document use: http://resolver.tudelft.nl/uuid:4a97b67a-ec69-4f6e-b782-9f514ac69fd0 DOI https://doi.org/10.1021/acsami.0c20892 ISSN 1944-8244 Source ACS applied materials & interfaces, 13 (7), 8383–8394 Part of collection Institutional Repository Document type journal article Rights © 2021 M. Erdös, Daan F. Geerdink, Ana Martin-Calvo, E.A. Pidko, L.J.P. van den Broeke, Sofia Calero, T.J.H. Vlugt, O. Moultos Files PDF acsami.0c20892.pdf 4.78 MB Close viewer /islandora/object/uuid:4a97b67a-ec69-4f6e-b782-9f514ac69fd0/datastream/OBJ/view