Searching for the hydrogen-storage materials with high gravimetric and volumetric density, low cost, and safety are the dream for application of the on-board energy carrier.The metal doped metal-organic frameworks, covalent organic frameworks and graphene oxide as the idea physisorbed hydrogen storage material have attracted extensive attention. However, the main bottleneck for these hydrogen storage materials to application is the weak H2 adsorption energy. One of possible strategies to improve the binding energy of H2 physisorbed on adsorbents is to dop with metals. Here, the hydrogen storage behaviors of metal doped metal-organic frameworks, covalent organic frameworks and graphene oxide have been investigated by the first-principle calculation.
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