Abstract

In this work, four novel two-dimensional hydrogen hydrates (HH-I, HH-II, HH-III, and HH-IV) were studied by first-principles calculations. The structural characteristics of hydrogen hydrates were analyzed, and their stability and storage capacity were compared. The results show that the confinement effects can greatly increase the storage capacity of hydrogen hydrates, which can reach up to 4.64 wt% for HH-I, 4.76 wt% for HH-II, 3.86 wt% for HH-III, and 3.74 wt% for HH-IV. In addition, adding a small amount of nitrogen can increase the stability of HH-I and HH-IV, but will decrease the stability of HH-II and HH-III.

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