Holey graphyne (HGY), a novel 2D single-crystalline carbon allotrope, was synthesized most recently by Castro-Stephens coupling reaction. The natural existing uniform periodic holes in the 2D carbon-carbon network demonstrate its tremendous potential application in the area of energy storage. Herein, we conducted density functional theory calculation to predict the hydrogen storage capacity of HGY sheet. Its found the Li-decorated single-layer HGY can serve as a promising candidate for hydrogen storage. Our numerical calculations demonstrate that Li atoms can bind strongly to the HGY sheet without the formation of Li clusters, and each Li atom can anchor four H2 molecules with the average adsorption energy about -0.22 eV/H2. The largest hydrogen storage capacity of the doped HGY sheet can arrive as high as 12.8 wt%, this value largely surpasses the target of the U. S. Department of Energy (9 wt%), showing the Li/HGY complex is an ideal hydrogen storage material at ambient conditions. In addition, we investigate the polarization mechanism of the storage media and and find that the polarization stemed from both the electric field induced by the ionic Li decorated on the HGY and the weak polarized hydrogen molecules dominated the H2 adsorption process.
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