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Materials 2017, 10, 1399 6 of 10 hydrogen storage capacity (over 5.5 wt %). In order to further increase the hydrogen storage capacity, we added two Li atoms to decorate the β12-borophene to adsorb H2 molecules. 2Li-β12-borophene can adsorb up to 14 H2 molecules and the minimum average adsorption energy is −0.220 eV. The hydrogen storage capacity can reach up to 10.85 wt %, which is larger than the hydrogen storage capacity with a graMvaitmeriaelstr2i0c17h,y10d,1r3o9g9endensityof9.5wt%oftheCa-β12-borophene/H2system[17].Theopt6imof1iz0ed structure is shown in Figure 5h–n. The average adsorption energy (Eads) is in the range of −0.381 to adsorption energy ( ) is in the range of −0.381 to −0.220 eV/H2, which is necessary for practical −0.220 eV/H , which is necessary for practical application [3,4]. In addition, the calculated adsorption 2 application [3,4]. In addition, the calculated adsorption energy and average energy of H2 adsorption energy and average energy of H2 adsorption by DFT-D method are larger than those calculated by the by DFT-D method are larger than those calculated by the GGA PBE functional, but the overall GGA PBE functional, but the overall adsorption method has not changed. adsorption method has not changed. (a) (e) (h) (b) (c) (d) (g) (k) (f) (i) (j) (l) (m) (n) Figure 5. The optimized atomic structures of the Li-β12-borophene/H2. (a–g) are 1~7 H2 molecules Figure 5. The optimized atomic structures of the Li-β12-borophene/H2. (a–g) are 1~7 H2 molecules adsorption on Li-β12-borophene system. (h–n) are 2~14 H2 molecules adsorption on 2Li-β12-borophene adsorption on Li-β12-borophene system. (h–n) are 2~14 H2 molecules adsorption on 2Li-β12-borophene system. The pink, purple and white balls in this and aforementioned figures express B, Li and H system. The pink, purple and white balls in this and aforementioned figures express B, Li and H atoms, respectively. atoms, respectively.PDF Image | Li-Decorated Borophene as Potentia for Hydrogen Storage
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