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Erdös, M. (author), Geerdink, Daan F. (author), Martin-Calvo, Ana (author), Pidko, E.A. (author), van den Broeke, L.J.P. (author), Calero, Sofia (author), Vlugt, T.J.H. (author), Moultos, O. (author)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...journal article 2021
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Liu, Chong (author), Van Santen, Rutger A. (author), Poursaeidesfahani, A. (author), Vlugt, T.J.H. (author), Pidko, Evgeny A. (author), Hensen, Emiel J M (author)The alkylation of isobutane with light alkenes plays an essential role in modern petrochemical processes for the production of high-octane gasoline. In this study we have employed periodic DFT calculations combined with microkinetic simulations to investigate the complex reaction mechanism of isobutane–propene alkylation catalyzed by zeolitic...journal article 2017