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Phosphorene as a candidate for absorbing H2

Phosphorene as a candidate for absorbing H2 LlxX6

Owing to the existence of periodic conduits in phosphorene, this substance can be a great candidate for room temperature reversible hydrogen storage. The density functional theory calculations (DFT), have been applied to study the potential of phosphorene as a new 2D material for hydrogen storage. Our results show that the adsorption energy (293 meV) of H2 on phosphorene is appropriate for storage. The very large dissociation energy coupled with strong physisorption of H2 on phosphorene and facile diffusion makes this 2D material a promising candidate for H2 storage at room temperature.

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