Screening Study of the Effects of Impurity Gases on Hydrogen Storage in Metal-Organic Frameworks

摘要

Metal-organic frameworks (MOFs) are perhaps one of the promising candidates for H-2 storage in a fuel cell vehicle. However, impurity gases, such as H2O, CO2, CH4, O-2, and N-2 existing in the process of H-2 production, have a detrimental impact on H-2 storage. In the present work, the process of H-2 with and without impurity gases (i.e., H2O, CO2, CH4, O-2, and N-2) adsorption in 95 MOFs is screened by molecular simulation. The effect of a low concentration of impurity gases on the H-2 delivery capacity is studied. The results show that the effect of impurity gases on the H-2 delivery capacity of 95 MOFs ranks as H2OCO2CH4O-2=N-2. DIDDOK is demonstrated to exhibit the best gravimetric delivery capacity of H-2, and ANUGIA exhibits the best volumetric delivery capacity of H-2. These results show that one should consider impurity gas effects during screening the best adsorbent for H-2 storage in fuel cell vehicles. (c) 2020 American Society of Civil Engineers.