Abstract
Metal-organic frameworks (MOFs) are perhaps one of the promising candidates for storage in a fuel cell vehicle. However, impurity gases, such as , , , , and existing in the process of production, have a detrimental impact on storage. In the present work, the process of with and without impurity gases (i.e., , , , , and ) adsorption in 95 MOFs is screened by molecular simulation. The effect of a low concentration of impurity gases on the delivery capacity is studied. The results show that the effect of impurity gases on the delivery capacity of 95 MOFs ranks as . DIDDOK is demonstrated to exhibit the best gravimetric delivery capacity of , and ANUGIA exhibits the best volumetric delivery capacity of . These results show that one should consider impurity gas effects during screening the best adsorbent for storage in fuel cell vehicles.
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Data Availability Statement
All data, models, and code generated or used during the study appear in the published article.
Acknowledgments
The work was supported by the National Natural Science Foundation of China (No. 51806178), the Natural Science Basic Research Plan in Shaanxi Province of China (No.2019JQ-622), the Fundamental Research Funds for the Central Universities (No. G2018KY0303), and the Discipline Innovative Engineering Plan (B16038).
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Received: Feb 26, 2020
Accepted: Jul 10, 2020
Published online: Sep 11, 2020
Published in print: Dec 1, 2020
Discussion open until: Feb 11, 2021
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