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Li decorated Pmmn8 phase of borophene for hydrogen storage A van der Waals corrected density functional theory study

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Figure

Figure 1: Front and side views of the 2 × 2 supercell of the β (Pmmn8) sheet of boron in pristine form (upper panels), with a H 2 molecule adsorbed in the most stable
Figure 2: Some of the starting configurations for the 2 × 2 supercell of Li-decorated β- β-borophene with different amounts of H 2 molecules per Li atom
Table 1: H 2 binding energies and interatomic distances for pristine β-borophene and for
Figure 3: From top to bottom, the most stable configurations for Li-decorated β-borophene with 1, 1.5 and 2 H 2 molecules per Li atom and for the Ti-decorated ZGNR saturated
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